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

C41H43FN6O3 — CID 168875172

IUPAC(2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-N-[1-(pyridin-3-ylmethyl)indazol-5-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1[C@@H]2CCC[C@@H]2C[C@H](C(=O)Nc2ccc3c(cnn3Cc3cccnc3)c2)[C@@H]1c1ccc(NC2CCOCC2)cc1
InChIInChI=1S/C41H43FN6O3/c1-26-5-2-8-35(42)38(26)41(50)48-37-9-3-7-29(37)22-34(39(48)28-10-12-31(13-11-28)45-32-16-19-51-20-17-32)40(49)46-33-14-15-36-30(21-33)24-44-47(36)25-27-6-4-18-43-23-27/h2,4-6,8,10-15,18,21,23-24,29,32,34,37,39,45H,3,7,9,16-17,19-20,22,25H2,1H3,(H,46,49)/t29-,34+,37-,39+/m1/s1
InChIKeyWVCKXSHHIHCQMJ-QUYYSJRGSA-N
MW686.83 g/mol
LogP7.53
Rot. Bonds8

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

(2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-N-[1-(pyridin-3-ylmethyl)indazol-5-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide (PubChem CID 168875172) has the molecular formula C41H43FN6O3 and a molecular weight of 686.83 g/mol. Its IUPAC name is (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-N-[1-(pyridin-3-ylmethyl)indazol-5-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-N-[1-(pyridin-3-ylmethyl)indazol-5-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
PubChem CID168875172
Molecular FormulaC41H43FN6O3
Molecular Weight686.83 g/mol
Exact Mass686.34
IUPAC Name(2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-N-[1-(pyridin-3-ylmethyl)indazol-5-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1[C@@H]2CCC[C@@H]2C[C@H](C(=O)Nc2ccc3c(cnn3Cc3cccnc3)c2)[C@@H]1c1ccc(NC2CCOCC2)cc1
InChIInChI=1S/C41H43FN6O3/c1-26-5-2-8-35(42)38(26)41(50)48-37-9-3-7-29(37)22-34(39(48)28-10-12-31(13-11-28)45-32-16-19-51-20-17-32)40(49)46-33-14-15-36-30(21-33)24-44-47(36)25-27-6-4-18-43-23-27/h2,4-6,8,10-15,18,21,23-24,29,32,34,37,39,45H,3,7,9,16-17,19-20,22,25H2,1H3,(H,46,49)/t29-,34+,37-,39+/m1/s1
InChIKeyWVCKXSHHIHCQMJ-QUYYSJRGSA-N
XLogP7.53
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.83
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-N-[1-(pyridin-3-ylmethyl)indazol-5-yl]-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 (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-N-[1-(pyridin-3-ylmethyl)indazol-5-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?
The IUPAC name of (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-N-[1-(pyridin-3-ylmethyl)indazol-5-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide (CID 168875172) is (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-N-[1-(pyridin-3-ylmethyl)indazol-5-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide.
What is the SMILES notation for (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-N-[1-(pyridin-3-ylmethyl)indazol-5-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?
The canonical SMILES for (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-N-[1-(pyridin-3-ylmethyl)indazol-5-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide is Cc1cccc(F)c1C(=O)N1[C@@H]2CCC[C@@H]2C[C@H](C(=O)Nc2ccc3c(cnn3Cc3cccnc3)c2)[C@@H]1c1ccc(NC2CCOCC2)cc1.
What is the InChIKey of (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-N-[1-(pyridin-3-ylmethyl)indazol-5-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?
The InChIKey is WVCKXSHHIHCQMJ-QUYYSJRGSA-N. The full InChI is InChI=1S/C41H43FN6O3/c1-26-5-2-8-35(42)38(26)41(50)48-37-9-3-7-29(37)22-34(39(48)28-10-12-31(13-11-28)45-32-16-19-51-20-17-32)40(49)46-33-14-15-36-30(21-33)24-44-47(36)25-27-6-4-18-43-23-27/h2,4-6,8,10-15,18,21,23-24,29,32,34,37,39,45H,3,7,9,16-17,19-20,22,25H2,1H3,(H,46,49)/t29-,34+,37-,39+/m1/s1.
What are the key properties of (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-N-[1-(pyridin-3-ylmethyl)indazol-5-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide?
(2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-N-[1-(pyridin-3-ylmethyl)indazol-5-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide has a molecular weight of 686.83 g/mol, XLogP of 7.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-N-[1-(pyridin-3-ylmethyl)indazol-5-yl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxamide is sourced from PubChem (CID 168875172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).