14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[4-methyl-6-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one

C30H32F5N7O3 — CID 176790481

IUPAC14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[4-methyl-6-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one
SMILESCc1cc(=O)[nH]c(-c2c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c3n(c2=O)CCC2C3CCC(CN42)N3)c1C(F)(F)F
InChIInChI=1S/C30H32F5N7O3/c1-14-9-19(43)37-23(21(14)30(33,34)35)20-22(32)24-25-26(39-28(38-24)45-13-29-6-2-7-40(29)11-15(31)10-29)42-12-16-3-4-17(36-16)18(42)5-8-41(25)27(20)44/h9,15-18,36H,2-8,10-13H2,1H3,(H,37,43)/t15-,16?,17?,18?,29+/m1/s1
InChIKeyNIJYSJORLMRAKM-JGENFHAOSA-N
MW633.62 g/mol
LogP3.28
Rot. Bonds4

About 14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[4-methyl-6-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one

14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[4-methyl-6-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one (PubChem CID 176790481) has the molecular formula C30H32F5N7O3 and a molecular weight of 633.62 g/mol. Its IUPAC name is 14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[4-methyl-6-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one.

Molecular Properties

Compound Name14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[4-methyl-6-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one
PubChem CID176790481
Molecular FormulaC30H32F5N7O3
Molecular Weight633.62 g/mol
Exact Mass633.25
IUPAC Name14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[4-methyl-6-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one
SMILESCc1cc(=O)[nH]c(-c2c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c3n(c2=O)CCC2C3CCC(CN42)N3)c1C(F)(F)F
InChIInChI=1S/C30H32F5N7O3/c1-14-9-19(43)37-23(21(14)30(33,34)35)20-22(32)24-25-26(39-28(38-24)45-13-29-6-2-7-40(29)11-15(31)10-29)42-12-16-3-4-17(36-16)18(42)5-8-41(25)27(20)44/h9,15-18,36H,2-8,10-13H2,1H3,(H,37,43)/t15-,16?,17?,18?,29+/m1/s1
InChIKeyNIJYSJORLMRAKM-JGENFHAOSA-N
XLogP3.28
TPSA108.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.62
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[4-methyl-6-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one with MolForge

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Related Compounds

4-[2,4-Dimethyl-4-(methylamino)pyrrolidin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,7-dimethylpyrido[4,3-d]pyrimidin-5-one
CID 170572090
tert-butyl (1R,5S)-3-[2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-oxo-5H-pyrido[3,2-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170632950
1-[(5Z)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethylidene-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one
CID 172596558
1-[(5Z)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methyl-6-propan-2-yliminoquinazolin-7-yl]-8-ethyl-7-fluoro-2H-isoquinolin-3-one
CID 172596636
13-[6-amino-4-ethyl-3-(trifluoromethyl)-2-pyridinyl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one
CID 176790497

Frequently Asked Questions

What is the IUPAC name of 14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[4-methyl-6-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one?
The IUPAC name of 14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[4-methyl-6-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one (CID 176790481) is 14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[4-methyl-6-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one.
What is the SMILES notation for 14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[4-methyl-6-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one?
The canonical SMILES for 14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[4-methyl-6-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one is Cc1cc(=O)[nH]c(-c2c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c3n(c2=O)CCC2C3CCC(CN42)N3)c1C(F)(F)F.
What is the InChIKey of 14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[4-methyl-6-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one?
The InChIKey is NIJYSJORLMRAKM-JGENFHAOSA-N. The full InChI is InChI=1S/C30H32F5N7O3/c1-14-9-19(43)37-23(21(14)30(33,34)35)20-22(32)24-25-26(39-28(38-24)45-13-29-6-2-7-40(29)11-15(31)10-29)42-12-16-3-4-17(36-16)18(42)5-8-41(25)27(20)44/h9,15-18,36H,2-8,10-13H2,1H3,(H,37,43)/t15-,16?,17?,18?,29+/m1/s1.
What are the key properties of 14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[4-methyl-6-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one?
14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[4-methyl-6-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one has a molecular weight of 633.62 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-13-[4-methyl-6-oxo-3-(trifluoromethyl)-1H-pyridin-2-yl]-2,11,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),13,15(19),16-tetraen-12-one is sourced from PubChem (CID 176790481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).