(1R,22R,25S)-16-acetyl-13-(2-methylpropylamino)-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

C38H46F3N5O4 — CID 167595371

IUPAC(1R,22R,25S)-16-acetyl-13-(2-methylpropylamino)-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
SMILESCC(=O)c1nn2c3c(cc(NCC(C)C)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C38H46F3N5O4/c1-22(2)20-42-26-15-25-9-7-5-6-8-10-27(48)13-14-37-18-30(31(49)17-29-23(3)11-12-32(43-29)38(39,40)41)46(33(37)19-37)34(50)21-45-36(25)28(16-26)35(44-45)24(4)47/h11-12,15-16,22,30,33,42H,5-10,13-14,17-21H2,1-4H3/t30-,33+,37-/m0/s1
InChIKeyIZMJMMNFSHKACN-FEZYOPNHSA-N
MW693.81 g/mol
LogP7.06
Rot. Bonds7

About (1R,22R,25S)-16-acetyl-13-(2-methylpropylamino)-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

(1R,22R,25S)-16-acetyl-13-(2-methylpropylamino)-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 (PubChem CID 167595371) has the molecular formula C38H46F3N5O4 and a molecular weight of 693.81 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-13-(2-methylpropylamino)-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.

Molecular Properties

Compound Name(1R,22R,25S)-16-acetyl-13-(2-methylpropylamino)-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
PubChem CID167595371
Molecular FormulaC38H46F3N5O4
Molecular Weight693.81 g/mol
Exact Mass693.35
IUPAC Name(1R,22R,25S)-16-acetyl-13-(2-methylpropylamino)-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
SMILESCC(=O)c1nn2c3c(cc(NCC(C)C)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C38H46F3N5O4/c1-22(2)20-42-26-15-25-9-7-5-6-8-10-27(48)13-14-37-18-30(31(49)17-29-23(3)11-12-32(43-29)38(39,40)41)46(33(37)19-37)34(50)21-45-36(25)28(16-26)35(44-45)24(4)47/h11-12,15-16,22,30,33,42H,5-10,13-14,17-21H2,1-4H3/t30-,33+,37-/m0/s1
InChIKeyIZMJMMNFSHKACN-FEZYOPNHSA-N
XLogP7.06
TPSA114.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.81
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,22R,25S)-16-acetyl-13-(2-methylpropylamino)-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 with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-13-(2-methylpropylamino)-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?
The IUPAC name of (1R,22R,25S)-16-acetyl-13-(2-methylpropylamino)-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 167595371) is (1R,22R,25S)-16-acetyl-13-(2-methylpropylamino)-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.
What is the SMILES notation for (1R,22R,25S)-16-acetyl-13-(2-methylpropylamino)-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?
The canonical SMILES for (1R,22R,25S)-16-acetyl-13-(2-methylpropylamino)-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 is CC(=O)c1nn2c3c(cc(NCC(C)C)cc13)CCCCCCC(=O)CC[C@@]13C[C@@H](C(=O)Cc4nc(C(F)(F)F)ccc4C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1R,22R,25S)-16-acetyl-13-(2-methylpropylamino)-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?
The InChIKey is IZMJMMNFSHKACN-FEZYOPNHSA-N. The full InChI is InChI=1S/C38H46F3N5O4/c1-22(2)20-42-26-15-25-9-7-5-6-8-10-27(48)13-14-37-18-30(31(49)17-29-23(3)11-12-32(43-29)38(39,40)41)46(33(37)19-37)34(50)21-45-36(25)28(16-26)35(44-45)24(4)47/h11-12,15-16,22,30,33,42H,5-10,13-14,17-21H2,1-4H3/t30-,33+,37-/m0/s1.
What are the key properties of (1R,22R,25S)-16-acetyl-13-(2-methylpropylamino)-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?
(1R,22R,25S)-16-acetyl-13-(2-methylpropylamino)-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 has a molecular weight of 693.81 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,25S)-16-acetyl-13-(2-methylpropylamino)-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 is sourced from PubChem (CID 167595371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).