(5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpropylamino)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione

C37H48FN5O4 — CID 167594060

IUPAC(5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpropylamino)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione
SMILESCC(=O)c1nn2c3c(cc(NCC(C)C)cc13)CCCCCCC(=O)CC[C@@]1(F)C[C@@H](C(=O)Cc3nc(C)ccc3C)N(C1)C(=O)C2
InChIInChI=1S/C37H48FN5O4/c1-23(2)20-39-28-16-27-10-8-6-7-9-11-29(45)14-15-37(38)19-32(33(46)18-31-24(3)12-13-25(4)40-31)42(22-37)34(47)21-43-36(27)30(17-28)35(41-43)26(5)44/h12-13,16-17,23,32,39H,6-11,14-15,18-22H2,1-5H3/t32-,37+/m0/s1
InChIKeyIUUSFERHTWYPHT-NBWQQBAWSA-N
MW645.82 g/mol
LogP6.30
Rot. Bonds7

About (5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpropylamino)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione

(5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpropylamino)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione (PubChem CID 167594060) has the molecular formula C37H48FN5O4 and a molecular weight of 645.82 g/mol. Its IUPAC name is (5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpropylamino)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione.

Molecular Properties

Compound Name(5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpropylamino)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione
PubChem CID167594060
Molecular FormulaC37H48FN5O4
Molecular Weight645.82 g/mol
Exact Mass645.37
IUPAC Name(5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpropylamino)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione
SMILESCC(=O)c1nn2c3c(cc(NCC(C)C)cc13)CCCCCCC(=O)CC[C@@]1(F)C[C@@H](C(=O)Cc3nc(C)ccc3C)N(C1)C(=O)C2
InChIInChI=1S/C37H48FN5O4/c1-23(2)20-39-28-16-27-10-8-6-7-9-11-29(45)14-15-37(38)19-32(33(46)18-31-24(3)12-13-25(4)40-31)42(22-37)34(47)21-43-36(27)30(17-28)35(41-43)26(5)44/h12-13,16-17,23,32,39H,6-11,14-15,18-22H2,1-5H3/t32-,37+/m0/s1
InChIKeyIUUSFERHTWYPHT-NBWQQBAWSA-N
XLogP6.30
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.82
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpropylamino)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione with MolForge

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Related Compounds

(5S,7R)-22-acetyl-5-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpyrimidin-5-yl)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione
CID 157362590
(1R,22R,25S)-16-acetyl-13-bromo-25-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 167535116
(5S,7R)-22-acetyl-7-fluoro-N-[(2R)-1-methoxypropan-2-yl]-19-(2-methylpyrimidin-5-yl)-3,10-dioxo-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-5-carboxamide;(5S,7R,11R)-22-acetyl-7-fluoro-11-methyl-19-(2-methylpyrimidin-5-yl)-5-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione;(5S,7R)-22-acetyl-7-fluoro-N-[(2R)-4-methylpentan-2-yl]-19-(2-methylpyrimidin-5-yl)-3,10-dioxo-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-5-carboxamide
CID 167665574
(7R,28S)-25-acetyl-22-(2-methylpropylamino)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one
CID 167561122
(12S)-18-acetyl-12-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-13-methyl-21-(2-methylpyrimidin-5-yl)-13,16,17-triazatricyclo[14.6.1.019,23]tricosa-1(23),17,19,21-tetraen-14-one
CID 167686699
(1R,22R,25S)-16-acetyl-25-[2-(6-bromo-5-fluoro-3-methyl-2-pyridinyl)acetyl]-13-(2-methylpyrimidin-5-yl)-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 159720625
(1R,5R,22R,25S)-16-acetyl-5-methyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 167670529
(1R,22R,25S)-16-acetyl-5,5-dimethyl-13-(2-methylpyrimidin-5-yl)-25-[2-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]acetyl]-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 167676022
(1R,23R,26S)-17-acetyl-26-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-14-(2-methylpyrimidin-5-yl)-18,19,22-triazapentacyclo[20.2.2.112,16.01,23.019,27]heptacosa-8,12(27),13,15,17-pentaene-4,21-dione
CID 158045485
(1R,22R,25S)-16-acetyl-13-(5-fluoro-5-methyl-2-oxopiperidin-1-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 167627759
(1R,22R,25S)-16-acetyl-13-(2-methylpropylamino)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(5-methylpyrazin-2-yl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-13-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-25-propanoyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one;(1R,22R,25S)-16-acetyl-25-propanoyl-13-(propan-2-ylamino)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
CID 167708868
(7R,28S)-25-acetyl-22-(methylamino)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one
CID 167561119

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpropylamino)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione?
The IUPAC name of (5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpropylamino)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione (CID 167594060) is (5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpropylamino)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione.
What is the SMILES notation for (5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpropylamino)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione?
The canonical SMILES for (5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpropylamino)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione is CC(=O)c1nn2c3c(cc(NCC(C)C)cc13)CCCCCCC(=O)CC[C@@]1(F)C[C@@H](C(=O)Cc3nc(C)ccc3C)N(C1)C(=O)C2.
What is the InChIKey of (5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpropylamino)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione?
The InChIKey is IUUSFERHTWYPHT-NBWQQBAWSA-N. The full InChI is InChI=1S/C37H48FN5O4/c1-23(2)20-39-28-16-27-10-8-6-7-9-11-29(45)14-15-37(38)19-32(33(46)18-31-24(3)12-13-25(4)40-31)42(22-37)34(47)21-43-36(27)30(17-28)35(41-43)26(5)44/h12-13,16-17,23,32,39H,6-11,14-15,18-22H2,1-5H3/t32-,37+/m0/s1.
What are the key properties of (5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpropylamino)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione?
(5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpropylamino)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione has a molecular weight of 645.82 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-22-acetyl-5-[2-(3,6-dimethyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpropylamino)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione is sourced from PubChem (CID 167594060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).