1-methyl-N-[3-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]pyrazole-4-carboxamide

C27H28N6O2 — CID 124941107

IUPAC1-methyl-N-[3-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2cccc(C(=O)N3[C@H]4CC[C@H]3CC(Cc3ccnc5[nH]ccc35)C4)c2)cn1
InChIInChI=1S/C27H28N6O2/c1-32-16-20(15-30-32)26(34)31-21-4-2-3-19(14-21)27(35)33-22-5-6-23(33)13-17(12-22)11-18-7-9-28-25-24(18)8-10-29-25/h2-4,7-10,14-17,22-23H,5-6,11-13H2,1H3,(H,28,29)(H,31,34)/t22-,23-/m0/s1
InChIKeyAKVOWFSFUCJUFU-GOTSBHOMSA-N
MW468.56 g/mol
LogP4.17
Rot. Bonds5

About 1-methyl-N-[3-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]pyrazole-4-carboxamide

1-methyl-N-[3-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]pyrazole-4-carboxamide (PubChem CID 124941107) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-methyl-N-[3-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[3-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]pyrazole-4-carboxamide
PubChem CID124941107
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name1-methyl-N-[3-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2cccc(C(=O)N3[C@H]4CC[C@H]3CC(Cc3ccnc5[nH]ccc35)C4)c2)cn1
InChIInChI=1S/C27H28N6O2/c1-32-16-20(15-30-32)26(34)31-21-4-2-3-19(14-21)27(35)33-22-5-6-23(33)13-17(12-22)11-18-7-9-28-25-24(18)8-10-29-25/h2-4,7-10,14-17,22-23H,5-6,11-13H2,1H3,(H,28,29)(H,31,34)/t22-,23-/m0/s1
InChIKeyAKVOWFSFUCJUFU-GOTSBHOMSA-N
XLogP4.17
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-methyl-N-[3-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]pyrazole-4-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[3-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]pyrazole-4-carboxamide (CID 124941107) is 1-methyl-N-[3-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[3-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[3-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2cccc(C(=O)N3[C@H]4CC[C@H]3CC(Cc3ccnc5[nH]ccc35)C4)c2)cn1.
What is the InChIKey of 1-methyl-N-[3-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]pyrazole-4-carboxamide?
The InChIKey is AKVOWFSFUCJUFU-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-32-16-20(15-30-32)26(34)31-21-4-2-3-19(14-21)27(35)33-22-5-6-23(33)13-17(12-22)11-18-7-9-28-25-24(18)8-10-29-25/h2-4,7-10,14-17,22-23H,5-6,11-13H2,1H3,(H,28,29)(H,31,34)/t22-,23-/m0/s1.
What are the key properties of 1-methyl-N-[3-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]pyrazole-4-carboxamide?
1-methyl-N-[3-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-[(1S,5S)-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 124941107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).