2-[(1R,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropyl]acetic acid

C34H29F2N5O3 — CID 170007270

IUPAC2-[(1R,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropyl]acetic acid
SMILESCc1cccc(-c2cc(C(=O)N3C[C@H](F)c4ccccc4[C@H]3C)nc3cc(-c4ccc([C@H]5C[C@@H]5CC(=O)O)cc4F)nn23)n1
InChIInChI=1S/C34H29F2N5O3/c1-18-6-5-9-28(37-18)31-15-30(34(44)40-17-27(36)23-8-4-3-7-22(23)19(40)2)38-32-16-29(39-41(31)32)24-11-10-20(13-26(24)35)25-12-21(25)14-33(42)43/h3-11,13,15-16,19,21,25,27H,12,14,17H2,1-2H3,(H,42,43)/t19-,21-,25-,27+/m1/s1
InChIKeyLJJYDGLJOJFKKY-HXMVMFLPSA-N
MW593.63 g/mol
LogP6.71
Rot. Bonds6

About 2-[(1R,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropyl]acetic acid

2-[(1R,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropyl]acetic acid (PubChem CID 170007270) has the molecular formula C34H29F2N5O3 and a molecular weight of 593.63 g/mol. Its IUPAC name is 2-[(1R,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropyl]acetic acid
PubChem CID170007270
Molecular FormulaC34H29F2N5O3
Molecular Weight593.63 g/mol
Exact Mass593.22
IUPAC Name2-[(1R,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropyl]acetic acid
SMILESCc1cccc(-c2cc(C(=O)N3C[C@H](F)c4ccccc4[C@H]3C)nc3cc(-c4ccc([C@H]5C[C@@H]5CC(=O)O)cc4F)nn23)n1
InChIInChI=1S/C34H29F2N5O3/c1-18-6-5-9-28(37-18)31-15-30(34(44)40-17-27(36)23-8-4-3-7-22(23)19(40)2)38-32-16-29(39-41(31)32)24-11-10-20(13-26(24)35)25-12-21(25)14-33(42)43/h3-11,13,15-16,19,21,25,27H,12,14,17H2,1-2H3,(H,42,43)/t19-,21-,25-,27+/m1/s1
InChIKeyLJJYDGLJOJFKKY-HXMVMFLPSA-N
XLogP6.71
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.63
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1R,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[(1R,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropyl]acetic acid (CID 170007270) is 2-[(1R,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[(1R,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[(1R,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropyl]acetic acid is Cc1cccc(-c2cc(C(=O)N3C[C@H](F)c4ccccc4[C@H]3C)nc3cc(-c4ccc([C@H]5C[C@@H]5CC(=O)O)cc4F)nn23)n1.
What is the InChIKey of 2-[(1R,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropyl]acetic acid?
The InChIKey is LJJYDGLJOJFKKY-HXMVMFLPSA-N. The full InChI is InChI=1S/C34H29F2N5O3/c1-18-6-5-9-28(37-18)31-15-30(34(44)40-17-27(36)23-8-4-3-7-22(23)19(40)2)38-32-16-29(39-41(31)32)24-11-10-20(13-26(24)35)25-12-21(25)14-33(42)43/h3-11,13,15-16,19,21,25,27H,12,14,17H2,1-2H3,(H,42,43)/t19-,21-,25-,27+/m1/s1.
What are the key properties of 2-[(1R,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropyl]acetic acid?
2-[(1R,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropyl]acetic acid has a molecular weight of 593.63 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-[3-fluoro-4-[5-[(1R,4R)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]cyclopropyl]acetic acid is sourced from PubChem (CID 170007270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).