(1R)-3-[2-[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]ethyl]-1-methylcyclohexane-1-carboxamide

C34H38FN5O2S — CID 142600033

IUPAC(1R)-3-[2-[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]ethyl]-1-methylcyclohexane-1-carboxamide
SMILESC[C@@H]1c2ccsc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(CCC4CCC[C@@](C)(C(N)=O)C4)cc3F)cc2n1
InChIInChI=1S/C34H38FN5O2S/c1-20-24-12-15-43-30(24)11-14-39(20)32(41)28-17-29(23-8-9-23)40-31(37-28)18-27(38-40)25-10-7-21(16-26(25)35)5-6-22-4-3-13-34(2,19-22)33(36)42/h7,10,12,15-18,20,22-23H,3-6,8-9,11,13-14,19H2,1-2H3,(H2,36,42)/t20-,22?,34-/m1/s1
InChIKeyRHAODUWOFQFGER-KRNBQYJCSA-N
MW599.78 g/mol
LogP6.85
Rot. Bonds7

About (1R)-3-[2-[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]ethyl]-1-methylcyclohexane-1-carboxamide

(1R)-3-[2-[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]ethyl]-1-methylcyclohexane-1-carboxamide (PubChem CID 142600033) has the molecular formula C34H38FN5O2S and a molecular weight of 599.78 g/mol. Its IUPAC name is (1R)-3-[2-[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]ethyl]-1-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R)-3-[2-[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]ethyl]-1-methylcyclohexane-1-carboxamide
PubChem CID142600033
Molecular FormulaC34H38FN5O2S
Molecular Weight599.78 g/mol
Exact Mass599.27
IUPAC Name(1R)-3-[2-[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]ethyl]-1-methylcyclohexane-1-carboxamide
SMILESC[C@@H]1c2ccsc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(CCC4CCC[C@@](C)(C(N)=O)C4)cc3F)cc2n1
InChIInChI=1S/C34H38FN5O2S/c1-20-24-12-15-43-30(24)11-14-39(20)32(41)28-17-29(23-8-9-23)40-31(37-28)18-27(38-40)25-10-7-21(16-26(25)35)5-6-22-4-3-13-34(2,19-22)33(36)42/h7,10,12,15-18,20,22-23H,3-6,8-9,11,13-14,19H2,1-2H3,(H2,36,42)/t20-,22?,34-/m1/s1
InChIKeyRHAODUWOFQFGER-KRNBQYJCSA-N
XLogP6.85
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.78
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R)-3-[2-[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]ethyl]-1-methylcyclohexane-1-carboxamide with MolForge

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Related Compounds

N,N-diethyl-3-methyl-1-(2-methylphenyl)-6-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 2409032
US10100058, Example 105
CID 134540034
US10100058, Example 275
CID 134539929
[(8R)-8-methyl-3-(6-methyl-2-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-thiophen-2-ylphenyl)methanone
CID 71549913
1-[(2S)-4-[6-(4-fluorophenyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 117991137
US10100058, Example 281
CID 134539522
US10100058, Example 282
CID 134539776
US10100058, Example 361
CID 134540133
11-Benzyl-7,13-dimethyl-4-thiophen-3-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
CID 11850013
11-Benzyl-13-(3-fluorophenyl)-4-thiophen-3-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
CID 52945914
11-Benzyl-13-(4-fluorophenyl)-4-thiophen-3-yl-5,6,8,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,12-pentaen-10-one
CID 52947745
(3S)-1-[4-[7-ethyl-5-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrrolidine-3-carboxylic acid
CID 155526509

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[2-[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]ethyl]-1-methylcyclohexane-1-carboxamide?
The IUPAC name of (1R)-3-[2-[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]ethyl]-1-methylcyclohexane-1-carboxamide (CID 142600033) is (1R)-3-[2-[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]ethyl]-1-methylcyclohexane-1-carboxamide.
What is the SMILES notation for (1R)-3-[2-[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]ethyl]-1-methylcyclohexane-1-carboxamide?
The canonical SMILES for (1R)-3-[2-[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]ethyl]-1-methylcyclohexane-1-carboxamide is C[C@@H]1c2ccsc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3ccc(CCC4CCC[C@@](C)(C(N)=O)C4)cc3F)cc2n1.
What is the InChIKey of (1R)-3-[2-[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]ethyl]-1-methylcyclohexane-1-carboxamide?
The InChIKey is RHAODUWOFQFGER-KRNBQYJCSA-N. The full InChI is InChI=1S/C34H38FN5O2S/c1-20-24-12-15-43-30(24)11-14-39(20)32(41)28-17-29(23-8-9-23)40-31(37-28)18-27(38-40)25-10-7-21(16-26(25)35)5-6-22-4-3-13-34(2,19-22)33(36)42/h7,10,12,15-18,20,22-23H,3-6,8-9,11,13-14,19H2,1-2H3,(H2,36,42)/t20-,22?,34-/m1/s1.
What are the key properties of (1R)-3-[2-[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]ethyl]-1-methylcyclohexane-1-carboxamide?
(1R)-3-[2-[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]ethyl]-1-methylcyclohexane-1-carboxamide has a molecular weight of 599.78 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[2-[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]ethyl]-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 142600033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).