(4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide

C36H40FN5O3 — CID 171362490

IUPAC(4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1C(c2ccc(NC3CCOCC3)cc2)C(C(=O)Nc2ccc3c(cnn3C)c2)C[C@@H]2CCC[C@@H]21
InChIInChI=1S/C36H40FN5O3/c1-22-5-3-7-30(37)33(22)36(44)42-32-8-4-6-24(32)20-29(35(43)40-28-13-14-31-25(19-28)21-38-41(31)2)34(42)23-9-11-26(12-10-23)39-27-15-17-45-18-16-27/h3,5,7,9-14,19,21,24,27,29,32,34,39H,4,6,8,15-18,20H2,1-2H3,(H,40,43)/t24-,29?,32-,34?/m0/s1
InChIKeyBAAOLAOSYHGODS-SNPAFBFDSA-N
MW609.75 g/mol
LogP6.62
Rot. Bonds6

About (4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide

(4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide (PubChem CID 171362490) has the molecular formula C36H40FN5O3 and a molecular weight of 609.75 g/mol. Its IUPAC name is (4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
PubChem CID171362490
Molecular FormulaC36H40FN5O3
Molecular Weight609.75 g/mol
Exact Mass609.31
IUPAC Name(4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1C(c2ccc(NC3CCOCC3)cc2)C(C(=O)Nc2ccc3c(cnn3C)c2)C[C@@H]2CCC[C@@H]21
InChIInChI=1S/C36H40FN5O3/c1-22-5-3-7-30(37)33(22)36(44)42-32-8-4-6-24(32)20-29(35(43)40-28-13-14-31-25(19-28)21-38-41(31)2)34(42)23-9-11-26(12-10-23)39-27-15-17-45-18-16-27/h3,5,7,9-14,19,21,24,27,29,32,34,39H,4,6,8,15-18,20H2,1-2H3,(H,40,43)/t24-,29?,32-,34?/m0/s1
InChIKeyBAAOLAOSYHGODS-SNPAFBFDSA-N
XLogP6.62
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.75
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?
The IUPAC name of (4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide (CID 171362490) is (4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide.
What is the SMILES notation for (4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?
The canonical SMILES for (4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide is Cc1cccc(F)c1C(=O)N1C(c2ccc(NC3CCOCC3)cc2)C(C(=O)Nc2ccc3c(cnn3C)c2)C[C@@H]2CCC[C@@H]21.
What is the InChIKey of (4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?
The InChIKey is BAAOLAOSYHGODS-SNPAFBFDSA-N. The full InChI is InChI=1S/C36H40FN5O3/c1-22-5-3-7-30(37)33(22)36(44)42-32-8-4-6-24(32)20-29(35(43)40-28-13-14-31-25(19-28)21-38-41(31)2)34(42)23-9-11-26(12-10-23)39-27-15-17-45-18-16-27/h3,5,7,9-14,19,21,24,27,29,32,34,39H,4,6,8,15-18,20H2,1-2H3,(H,40,43)/t24-,29?,32-,34?/m0/s1.
What are the key properties of (4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?
(4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide has a molecular weight of 609.75 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-1-(2-fluoro-6-methylbenzoyl)-N-(1-methylindazol-5-yl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide is sourced from PubChem (CID 171362490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).