2-[(1S,5R)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

C32H32F3N5O3 — CID 134280639

IUPAC2-[(1S,5R)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESCC(C)CN(c1cc(-c2cc(F)c(F)c(F)c2)nc2cc(C(=O)N3C[C@@H]4C(CC(=O)O)[C@@H]4C3)nn12)[C@@H](C)c1ccccc1
InChIInChI=1S/C32H32F3N5O3/c1-17(2)14-39(18(3)19-7-5-4-6-8-19)29-13-26(20-9-24(33)31(35)25(34)10-20)36-28-12-27(37-40(28)29)32(43)38-15-22-21(11-30(41)42)23(22)16-38/h4-10,12-13,17-18,21-23H,11,14-16H2,1-3H3,(H,41,42)/t18-,21?,22-,23+/m0/s1
InChIKeySXXJHXKIWWHYSA-FNXHNPQUSA-N
MW591.63 g/mol
LogP5.83
Rot. Bonds9

About 2-[(1S,5R)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid

2-[(1S,5R)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (PubChem CID 134280639) has the molecular formula C32H32F3N5O3 and a molecular weight of 591.63 g/mol. Its IUPAC name is 2-[(1S,5R)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5R)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
PubChem CID134280639
Molecular FormulaC32H32F3N5O3
Molecular Weight591.63 g/mol
Exact Mass591.25
IUPAC Name2-[(1S,5R)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
SMILESCC(C)CN(c1cc(-c2cc(F)c(F)c(F)c2)nc2cc(C(=O)N3C[C@@H]4C(CC(=O)O)[C@@H]4C3)nn12)[C@@H](C)c1ccccc1
InChIInChI=1S/C32H32F3N5O3/c1-17(2)14-39(18(3)19-7-5-4-6-8-19)29-13-26(20-9-24(33)31(35)25(34)10-20)36-28-12-27(37-40(28)29)32(43)38-15-22-21(11-30(41)42)23(22)16-38/h4-10,12-13,17-18,21-23H,11,14-16H2,1-3H3,(H,41,42)/t18-,21?,22-,23+/m0/s1
InChIKeySXXJHXKIWWHYSA-FNXHNPQUSA-N
XLogP5.83
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.63
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The IUPAC name of 2-[(1S,5R)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid (CID 134280639) is 2-[(1S,5R)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5R)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The canonical SMILES for 2-[(1S,5R)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is CC(C)CN(c1cc(-c2cc(F)c(F)c(F)c2)nc2cc(C(=O)N3C[C@@H]4C(CC(=O)O)[C@@H]4C3)nn12)[C@@H](C)c1ccccc1.
What is the InChIKey of 2-[(1S,5R)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
The InChIKey is SXXJHXKIWWHYSA-FNXHNPQUSA-N. The full InChI is InChI=1S/C32H32F3N5O3/c1-17(2)14-39(18(3)19-7-5-4-6-8-19)29-13-26(20-9-24(33)31(35)25(34)10-20)36-28-12-27(37-40(28)29)32(43)38-15-22-21(11-30(41)42)23(22)16-38/h4-10,12-13,17-18,21-23H,11,14-16H2,1-3H3,(H,41,42)/t18-,21?,22-,23+/m0/s1.
What are the key properties of 2-[(1S,5R)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid?
2-[(1S,5R)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid has a molecular weight of 591.63 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-[7-[2-methylpropyl-[(1S)-1-phenylethyl]amino]-5-(3,4,5-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid is sourced from PubChem (CID 134280639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).