1-[2-[(2S,4R)-4-fluoro-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

C24H24FN5O3 — CID 72944380

IUPAC1-[2-[(2S,4R)-4-fluoro-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H]2C[C@H]2c2ccccc2)c2ccccc12
InChIInChI=1S/C24H24FN5O3/c25-15-10-20(24(33)27-18-11-17(18)14-6-2-1-3-7-14)29(12-15)21(31)13-30-19-9-5-4-8-16(19)22(28-30)23(26)32/h1-9,15,17-18,20H,10-13H2,(H2,26,32)(H,27,33)/t15-,17+,18-,20+/m1/s1
InChIKeyNMJRIUGLMDYYJW-QEEHTWDDSA-N
MW449.49 g/mol
LogP1.75
Rot. Bonds6

About 1-[2-[(2S,4R)-4-fluoro-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(2S,4R)-4-fluoro-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 72944380) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-fluoro-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID72944380
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H]2C[C@H]2c2ccccc2)c2ccccc12
InChIInChI=1S/C24H24FN5O3/c25-15-10-20(24(33)27-18-11-17(18)14-6-2-1-3-7-14)29(12-15)21(31)13-30-19-9-5-4-8-16(19)22(28-30)23(26)32/h1-9,15,17-18,20H,10-13H2,(H2,26,32)(H,27,33)/t15-,17+,18-,20+/m1/s1
InChIKeyNMJRIUGLMDYYJW-QEEHTWDDSA-N
XLogP1.75
TPSA110.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 72944380) is 1-[2-[(2S,4R)-4-fluoro-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-4-fluoro-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-4-fluoro-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H]2C[C@H]2c2ccccc2)c2ccccc12.
What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is NMJRIUGLMDYYJW-QEEHTWDDSA-N. The full InChI is InChI=1S/C24H24FN5O3/c25-15-10-20(24(33)27-18-11-17(18)14-6-2-1-3-7-14)29(12-15)21(31)13-30-19-9-5-4-8-16(19)22(28-30)23(26)32/h1-9,15,17-18,20H,10-13H2,(H2,26,32)(H,27,33)/t15-,17+,18-,20+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S,4R)-4-fluoro-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 449.49 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-fluoro-2-[[(1R,2S)-2-phenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 72944380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).