sulfane;trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide

C28H29F2N5O2S3 — CID 162201616

IUPACsulfane;trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide
SMILESC[C@@H]1c2cc(F)sc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc([C@H]4C[C@@H]4C(N)=O)cc3F)cc2n1.S.S
InChIInChI=1S/C28H25F2N5O2S.2H2S/c1-13-17-10-25(30)38-24(17)6-7-34(13)28(37)22-11-23(14-2-3-14)35-26(32-22)12-21(33-35)16-5-4-15(8-20(16)29)18-9-19(18)27(31)36;;/h4-5,8,10-14,18-19H,2-3,6-7,9H2,1H3,(H2,31,36);2*1H2/t13-,18-,19+;;/m1../s1
InChIKeyZRQVVOFDVULPOT-ZZAAHSRRSA-N
MW601.77 g/mol
LogP5.19
Rot. Bonds5

About sulfane;trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide

sulfane;trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide (PubChem CID 162201616) has the molecular formula C28H29F2N5O2S3 and a molecular weight of 601.77 g/mol. Its IUPAC name is sulfane;trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namesulfane;trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide
PubChem CID162201616
Molecular FormulaC28H29F2N5O2S3
Molecular Weight601.77 g/mol
Exact Mass601.15
IUPAC Namesulfane;trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide
SMILESC[C@@H]1c2cc(F)sc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc([C@H]4C[C@@H]4C(N)=O)cc3F)cc2n1.S.S
InChIInChI=1S/C28H25F2N5O2S.2H2S/c1-13-17-10-25(30)38-24(17)6-7-34(13)28(37)22-11-23(14-2-3-14)35-26(32-22)12-21(33-35)16-5-4-15(8-20(16)29)18-9-19(18)27(31)36;;/h4-5,8,10-14,18-19H,2-3,6-7,9H2,1H3,(H2,31,36);2*1H2/t13-,18-,19+;;/m1../s1
InChIKeyZRQVVOFDVULPOT-ZZAAHSRRSA-N
XLogP5.19
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze sulfane;trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

methyl (2S)-2-[4-[7-cyclopropyl-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate
CID 154992197
methane;methyl (1R)-2-[4-[7-cyclopropyl-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate
CID 158612565
(1R)-2-[5-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-6-fluoro-2-pyridinyl]cyclopropane-1-carboxamide
CID 155642298
trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2-hydroxyethyl)cyclopropane-1-carboxamide
CID 155284320
[3-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclobutyl]methyl carbamate
CID 155284309
N-(2-cyanoethyl)-2-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide
CID 155642289
trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(1R,4S)-4-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-N-(2,2-difluoroethyl)cyclopropane-1-carboxamide
CID 170006996
1-[4-[7-cyclopropyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]-3-methylpyrrolidine-3-carboxamide
CID 155312942
1-[4-[7-cyclopropyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]azetidine-3-carboxamide
CID 142600224
trans-methyl (1R,2R)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate
CID 139400808
[7-cyclopropyl-2-[2-fluoro-4-[(3S)-3-methylpyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155312713
(1R)-2-[3-fluoro-4-[5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-7-phenylpyrazolo[1,5-a]pyrimidin-2-yl]phenyl]-N-methylsulfonylcyclopropane-1-carboxamide
CID 155642288

Frequently Asked Questions

What is the IUPAC name of sulfane;trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide?
The IUPAC name of sulfane;trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide (CID 162201616) is sulfane;trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for sulfane;trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide?
The canonical SMILES for sulfane;trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide is C[C@@H]1c2cc(F)sc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc([C@H]4C[C@@H]4C(N)=O)cc3F)cc2n1.S.S.
What is the InChIKey of sulfane;trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide?
The InChIKey is ZRQVVOFDVULPOT-ZZAAHSRRSA-N. The full InChI is InChI=1S/C28H25F2N5O2S.2H2S/c1-13-17-10-25(30)38-24(17)6-7-34(13)28(37)22-11-23(14-2-3-14)35-26(32-22)12-21(33-35)16-5-4-15(8-20(16)29)18-9-19(18)27(31)36;;/h4-5,8,10-14,18-19H,2-3,6-7,9H2,1H3,(H2,31,36);2*1H2/t13-,18-,19+;;/m1../s1.
What are the key properties of sulfane;trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide?
sulfane;trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide has a molecular weight of 601.77 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sulfane;trans-(1S,2S)-2-[4-[7-cyclopropyl-5-[(4R)-2-fluoro-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 162201616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).