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

C33H29F2N7O2 — CID 154635476

IUPAC(3S)-1-[3-fluoro-4-[7-(5-fluoro-3-pyridinyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxamide
SMILESC[C@@H]1c2ccccc2CCN1C(=O)c1cc(-c2cncc(F)c2)n2nc(-c3ccc(N4CC[C@H](C(N)=O)C4)cc3F)cc2n1
InChIInChI=1S/C33H29F2N7O2/c1-19-25-5-3-2-4-20(25)9-11-41(19)33(44)29-14-30(22-12-23(34)17-37-16-22)42-31(38-29)15-28(39-42)26-7-6-24(13-27(26)35)40-10-8-21(18-40)32(36)43/h2-7,12-17,19,21H,8-11,18H2,1H3,(H2,36,43)/t19-,21+/m1/s1
InChIKeyIYHMHDIQKNJKIC-CTNGQTDRSA-N
MW593.64 g/mol
LogP4.81
Rot. Bonds5

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

(3S)-1-[3-fluoro-4-[7-(5-fluoro-3-pyridinyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxamide (PubChem CID 154635476) has the molecular formula C33H29F2N7O2 and a molecular weight of 593.64 g/mol. Its IUPAC name is (3S)-1-[3-fluoro-4-[7-(5-fluoro-3-pyridinyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[3-fluoro-4-[7-(5-fluoro-3-pyridinyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxamide
PubChem CID154635476
Molecular FormulaC33H29F2N7O2
Molecular Weight593.64 g/mol
Exact Mass593.24
IUPAC Name(3S)-1-[3-fluoro-4-[7-(5-fluoro-3-pyridinyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxamide
SMILESC[C@@H]1c2ccccc2CCN1C(=O)c1cc(-c2cncc(F)c2)n2nc(-c3ccc(N4CC[C@H](C(N)=O)C4)cc3F)cc2n1
InChIInChI=1S/C33H29F2N7O2/c1-19-25-5-3-2-4-20(25)9-11-41(19)33(44)29-14-30(22-12-23(34)17-37-16-22)42-31(38-29)15-28(39-42)26-7-6-24(13-27(26)35)40-10-8-21(18-40)32(36)43/h2-7,12-17,19,21H,8-11,18H2,1H3,(H2,36,43)/t19-,21+/m1/s1
InChIKeyIYHMHDIQKNJKIC-CTNGQTDRSA-N
XLogP4.81
TPSA109.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.64
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-fluoro-4-[7-(5-fluoro-3-pyridinyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[3-fluoro-4-[7-(5-fluoro-3-pyridinyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxamide (CID 154635476) is (3S)-1-[3-fluoro-4-[7-(5-fluoro-3-pyridinyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[3-fluoro-4-[7-(5-fluoro-3-pyridinyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[3-fluoro-4-[7-(5-fluoro-3-pyridinyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxamide is C[C@@H]1c2ccccc2CCN1C(=O)c1cc(-c2cncc(F)c2)n2nc(-c3ccc(N4CC[C@H](C(N)=O)C4)cc3F)cc2n1.
What is the InChIKey of (3S)-1-[3-fluoro-4-[7-(5-fluoro-3-pyridinyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxamide?
The InChIKey is IYHMHDIQKNJKIC-CTNGQTDRSA-N. The full InChI is InChI=1S/C33H29F2N7O2/c1-19-25-5-3-2-4-20(25)9-11-41(19)33(44)29-14-30(22-12-23(34)17-37-16-22)42-31(38-29)15-28(39-42)26-7-6-24(13-27(26)35)40-10-8-21(18-40)32(36)43/h2-7,12-17,19,21H,8-11,18H2,1H3,(H2,36,43)/t19-,21+/m1/s1.
What are the key properties of (3S)-1-[3-fluoro-4-[7-(5-fluoro-3-pyridinyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxamide?
(3S)-1-[3-fluoro-4-[7-(5-fluoro-3-pyridinyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxamide has a molecular weight of 593.64 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-fluoro-4-[7-(5-fluoro-3-pyridinyl)-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 154635476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).