5-[2-[(1S)-1-[[2-[5-[(cyclopropylamino)-hydroxymethyl]-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C32H33F3N6O3 — CID 167303810

IUPAC5-[2-[(1S)-1-[[2-[5-[(cyclopropylamino)-hydroxymethyl]-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCC(C)c1cc(C(O)NC2CC2)n(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)n1
InChIInChI=1S/C32H33F3N6O3/c1-17(2)26-15-28(32(44)38-22-6-7-22)41(40-26)16-29(42)39-27(12-18-10-20(33)14-21(34)11-18)30-23(4-3-9-37-30)19-5-8-25(35)24(13-19)31(36)43/h3-5,8-11,13-15,17,22,27,32,38,44H,6-7,12,16H2,1-2H3,(H2,36,43)(H,39,42)/t27-,32?/m0/s1
InChIKeyLJLMWKHLYJTCSZ-BSXJZHEVSA-N
MW606.65 g/mol
LogP4.43
Rot. Bonds12

About 5-[2-[(1S)-1-[[2-[5-[(cyclopropylamino)-hydroxymethyl]-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-1-[[2-[5-[(cyclopropylamino)-hydroxymethyl]-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 167303810) has the molecular formula C32H33F3N6O3 and a molecular weight of 606.65 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-[5-[(cyclopropylamino)-hydroxymethyl]-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-1-[[2-[5-[(cyclopropylamino)-hydroxymethyl]-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID167303810
Molecular FormulaC32H33F3N6O3
Molecular Weight606.65 g/mol
Exact Mass606.26
IUPAC Name5-[2-[(1S)-1-[[2-[5-[(cyclopropylamino)-hydroxymethyl]-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESCC(C)c1cc(C(O)NC2CC2)n(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)n1
InChIInChI=1S/C32H33F3N6O3/c1-17(2)26-15-28(32(44)38-22-6-7-22)41(40-26)16-29(42)39-27(12-18-10-20(33)14-21(34)11-18)30-23(4-3-9-37-30)19-5-8-25(35)24(13-19)31(36)43/h3-5,8-11,13-15,17,22,27,32,38,44H,6-7,12,16H2,1-2H3,(H2,36,43)(H,39,42)/t27-,32?/m0/s1
InChIKeyLJLMWKHLYJTCSZ-BSXJZHEVSA-N
XLogP4.43
TPSA135.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.65
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[2-[5-[(cyclopropylamino)-hydroxymethyl]-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-1-[[2-[5-[(cyclopropylamino)-hydroxymethyl]-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 167303810) is 5-[2-[(1S)-1-[[2-[5-[(cyclopropylamino)-hydroxymethyl]-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-1-[[2-[5-[(cyclopropylamino)-hydroxymethyl]-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-1-[[2-[5-[(cyclopropylamino)-hydroxymethyl]-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is CC(C)c1cc(C(O)NC2CC2)n(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncccc2-c2ccc(F)c(C(N)=O)c2)n1.
What is the InChIKey of 5-[2-[(1S)-1-[[2-[5-[(cyclopropylamino)-hydroxymethyl]-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is LJLMWKHLYJTCSZ-BSXJZHEVSA-N. The full InChI is InChI=1S/C32H33F3N6O3/c1-17(2)26-15-28(32(44)38-22-6-7-22)41(40-26)16-29(42)39-27(12-18-10-20(33)14-21(34)11-18)30-23(4-3-9-37-30)19-5-8-25(35)24(13-19)31(36)43/h3-5,8-11,13-15,17,22,27,32,38,44H,6-7,12,16H2,1-2H3,(H2,36,43)(H,39,42)/t27-,32?/m0/s1.
What are the key properties of 5-[2-[(1S)-1-[[2-[5-[(cyclopropylamino)-hydroxymethyl]-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-1-[[2-[5-[(cyclopropylamino)-hydroxymethyl]-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 606.65 g/mol, XLogP of 4.43, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-1-[[2-[5-[(cyclopropylamino)-hydroxymethyl]-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 167303810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).