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

C37H42FN5O4 — CID 175550223

IUPAC(2R)-1-(2-fluoro-6-methylbenzoyl)-N-[1-(2-hydroxyethyl)indazol-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)N1C2CCCC2CC(C(=O)Nc2ccc3c(cnn3CCO)c2)[C@@H]1c1ccc(NC2CCOCC2)cc1
InChIInChI=1S/C37H42FN5O4/c1-23-4-2-6-31(38)34(23)37(46)43-33-7-3-5-25(33)21-30(35(43)24-8-10-27(11-9-24)40-28-14-18-47-19-15-28)36(45)41-29-12-13-32-26(20-29)22-39-42(32)16-17-44/h2,4,6,8-13,20,22,25,28,30,33,35,40,44H,3,5,7,14-19,21H2,1H3,(H,41,45)/t25?,30?,33?,35-/m0/s1
InChIKeyIZXRBIJSAVYPJV-UZGONTQJSA-N
MW639.77 g/mol
LogP6.08
Rot. Bonds8

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

(2R)-1-(2-fluoro-6-methylbenzoyl)-N-[1-(2-hydroxyethyl)indazol-5-yl]-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide (PubChem CID 175550223) has the molecular formula C37H42FN5O4 and a molecular weight of 639.77 g/mol. Its IUPAC name is (2R)-1-(2-fluoro-6-methylbenzoyl)-N-[1-(2-hydroxyethyl)indazol-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(2R)-1-(2-fluoro-6-methylbenzoyl)-N-[1-(2-hydroxyethyl)indazol-5-yl]-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
PubChem CID175550223
Molecular FormulaC37H42FN5O4
Molecular Weight639.77 g/mol
Exact Mass639.32
IUPAC Name(2R)-1-(2-fluoro-6-methylbenzoyl)-N-[1-(2-hydroxyethyl)indazol-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)N1C2CCCC2CC(C(=O)Nc2ccc3c(cnn3CCO)c2)[C@@H]1c1ccc(NC2CCOCC2)cc1
InChIInChI=1S/C37H42FN5O4/c1-23-4-2-6-31(38)34(23)37(46)43-33-7-3-5-25(33)21-30(35(43)24-8-10-27(11-9-24)40-28-14-18-47-19-15-28)36(45)41-29-12-13-32-26(20-29)22-39-42(32)16-17-44/h2,4,6,8-13,20,22,25,28,30,33,35,40,44H,3,5,7,14-19,21H2,1H3,(H,41,45)/t25?,30?,33?,35-/m0/s1
InChIKeyIZXRBIJSAVYPJV-UZGONTQJSA-N
XLogP6.08
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.77
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-fluoro-6-methylbenzoyl)-N-[1-(2-hydroxyethyl)indazol-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 (2R)-1-(2-fluoro-6-methylbenzoyl)-N-[1-(2-hydroxyethyl)indazol-5-yl]-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide (CID 175550223) is (2R)-1-(2-fluoro-6-methylbenzoyl)-N-[1-(2-hydroxyethyl)indazol-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 (2R)-1-(2-fluoro-6-methylbenzoyl)-N-[1-(2-hydroxyethyl)indazol-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 (2R)-1-(2-fluoro-6-methylbenzoyl)-N-[1-(2-hydroxyethyl)indazol-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)N1C2CCCC2CC(C(=O)Nc2ccc3c(cnn3CCO)c2)[C@@H]1c1ccc(NC2CCOCC2)cc1.
What is the InChIKey of (2R)-1-(2-fluoro-6-methylbenzoyl)-N-[1-(2-hydroxyethyl)indazol-5-yl]-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?
The InChIKey is IZXRBIJSAVYPJV-UZGONTQJSA-N. The full InChI is InChI=1S/C37H42FN5O4/c1-23-4-2-6-31(38)34(23)37(46)43-33-7-3-5-25(33)21-30(35(43)24-8-10-27(11-9-24)40-28-14-18-47-19-15-28)36(45)41-29-12-13-32-26(20-29)22-39-42(32)16-17-44/h2,4,6,8-13,20,22,25,28,30,33,35,40,44H,3,5,7,14-19,21H2,1H3,(H,41,45)/t25?,30?,33?,35-/m0/s1.
What are the key properties of (2R)-1-(2-fluoro-6-methylbenzoyl)-N-[1-(2-hydroxyethyl)indazol-5-yl]-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?
(2R)-1-(2-fluoro-6-methylbenzoyl)-N-[1-(2-hydroxyethyl)indazol-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 639.77 g/mol, XLogP of 6.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-fluoro-6-methylbenzoyl)-N-[1-(2-hydroxyethyl)indazol-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 175550223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).