1-[2-[(1R,3S,5R)-3-[(3-cyclopropyl-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]indazole-3-carboxamide

C27H28FN5O3 — CID 71009357

IUPAC1-[2-[(1R,3S,5R)-3-[(3-cyclopropyl-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@H](C3)C[C@H]2C(=O)Nc2cccc(C3CC3)c2F)c2ccccc12
InChIInChI=1S/C27H28FN5O3/c28-24-18(16-9-10-16)5-3-6-20(24)30-27(36)22-13-15-8-11-17(12-15)33(22)23(34)14-32-21-7-2-1-4-19(21)25(31-32)26(29)35/h1-7,15-17,22H,8-14H2,(H2,29,35)(H,30,36)/t15-,17-,22+/m1/s1
InChIKeyZBHXJUSDBNXPTP-JLDZCNIISA-N
MW489.55 g/mol
LogP3.56
Rot. Bonds6

About 1-[2-[(1R,3S,5R)-3-[(3-cyclopropyl-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(1R,3S,5R)-3-[(3-cyclopropyl-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 71009357) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[(3-cyclopropyl-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(1R,3S,5R)-3-[(3-cyclopropyl-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID71009357
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name1-[2-[(1R,3S,5R)-3-[(3-cyclopropyl-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@H](C3)C[C@H]2C(=O)Nc2cccc(C3CC3)c2F)c2ccccc12
InChIInChI=1S/C27H28FN5O3/c28-24-18(16-9-10-16)5-3-6-20(24)30-27(36)22-13-15-8-11-17(12-15)33(22)23(34)14-32-21-7-2-1-4-19(21)25(31-32)26(29)35/h1-7,15-17,22H,8-14H2,(H2,29,35)(H,30,36)/t15-,17-,22+/m1/s1
InChIKeyZBHXJUSDBNXPTP-JLDZCNIISA-N
XLogP3.56
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(1R,3S,5R)-3-[(3-cyclopropyl-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]indazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-[(3-cyclopropyl-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(1R,3S,5R)-3-[(3-cyclopropyl-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]indazole-3-carboxamide (CID 71009357) is 1-[2-[(1R,3S,5R)-3-[(3-cyclopropyl-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[(3-cyclopropyl-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[(3-cyclopropyl-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2[C@@H]3CC[C@H](C3)C[C@H]2C(=O)Nc2cccc(C3CC3)c2F)c2ccccc12.
What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[(3-cyclopropyl-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is ZBHXJUSDBNXPTP-JLDZCNIISA-N. The full InChI is InChI=1S/C27H28FN5O3/c28-24-18(16-9-10-16)5-3-6-20(24)30-27(36)22-13-15-8-11-17(12-15)33(22)23(34)14-32-21-7-2-1-4-19(21)25(31-32)26(29)35/h1-7,15-17,22H,8-14H2,(H2,29,35)(H,30,36)/t15-,17-,22+/m1/s1.
What are the key properties of 1-[2-[(1R,3S,5R)-3-[(3-cyclopropyl-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(1R,3S,5R)-3-[(3-cyclopropyl-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 489.55 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,3S,5R)-3-[(3-cyclopropyl-2-fluorophenyl)carbamoyl]-2-azabicyclo[3.2.1]octan-2-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 71009357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).