N-[(R)-cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C31H42N6O2 — CID 118988078

IUPACN-[(R)-cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESO=C(N[C@@H](c1ncccn1)C1CCCC1)C1CCC2NNC(c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)C2C1
InChIInChI=1S/C31H42N6O2/c38-25-17-23-11-12-24(18-25)37(23)22-9-6-20(7-10-22)28-26-16-21(8-13-27(26)35-36-28)31(39)34-29(19-4-1-2-5-19)30-32-14-3-15-33-30/h3,6-7,9-10,14-15,19,21,23-29,35-36,38H,1-2,4-5,8,11-13,16-18H2,(H,34,39)/t21?,23-,24-,26?,27?,28?,29+/m0/s1
InChIKeyTUNQPTJDAXLRAT-ZOABPSBRSA-N
MW530.72 g/mol
LogP3.95
Rot. Bonds6

About N-[(R)-cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

N-[(R)-cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 118988078) has the molecular formula C31H42N6O2 and a molecular weight of 530.72 g/mol. Its IUPAC name is N-[(R)-cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(R)-cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID118988078
Molecular FormulaC31H42N6O2
Molecular Weight530.72 g/mol
Exact Mass530.34
IUPAC NameN-[(R)-cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESO=C(N[C@@H](c1ncccn1)C1CCCC1)C1CCC2NNC(c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)C2C1
InChIInChI=1S/C31H42N6O2/c38-25-17-23-11-12-24(18-25)37(23)22-9-6-20(7-10-22)28-26-16-21(8-13-27(26)35-36-28)31(39)34-29(19-4-1-2-5-19)30-32-14-3-15-33-30/h3,6-7,9-10,14-15,19,21,23-29,35-36,38H,1-2,4-5,8,11-13,16-18H2,(H,34,39)/t21?,23-,24-,26?,27?,28?,29+/m0/s1
InChIKeyTUNQPTJDAXLRAT-ZOABPSBRSA-N
XLogP3.95
TPSA102.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.72
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[(R)-cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 118988078) is N-[(R)-cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(R)-cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(R)-cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is O=C(N[C@@H](c1ncccn1)C1CCCC1)C1CCC2NNC(c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)C2C1.
What is the InChIKey of N-[(R)-cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is TUNQPTJDAXLRAT-ZOABPSBRSA-N. The full InChI is InChI=1S/C31H42N6O2/c38-25-17-23-11-12-24(18-25)37(23)22-9-6-20(7-10-22)28-26-16-21(8-13-27(26)35-36-28)31(39)34-29(19-4-1-2-5-19)30-32-14-3-15-33-30/h3,6-7,9-10,14-15,19,21,23-29,35-36,38H,1-2,4-5,8,11-13,16-18H2,(H,34,39)/t21?,23-,24-,26?,27?,28?,29+/m0/s1.
What are the key properties of N-[(R)-cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[(R)-cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 530.72 g/mol, XLogP of 3.95, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-cyclopentyl(pyrimidin-2-yl)methyl]-3-[4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 118988078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).