7-N-[(1S)-5-(dodecylcarbamoyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C39H45F5N6O3 — CID 59462575

IUPAC7-N-[(1S)-5-(dodecylcarbamoyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCCCCCCCCCCCCNC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C39H45F5N6O3/c1-3-4-5-6-7-8-9-10-11-12-19-45-36(51)27-14-15-28-26(24(27)2)16-18-32(28)49-38(53)34-21-33(48-35-31(41)23-47-50(34)35)37(52)46-22-25-13-17-30(40)29(20-25)39(42,43)44/h13-15,17,20-21,23,32H,3-12,16,18-19,22H2,1-2H3,(H,45,51)(H,46,52)(H,49,53)/t32-/m0/s1
InChIKeyHSPFIQXNLXRQFF-YTTGMZPUSA-N
MW740.82 g/mol
LogP8.33
Rot. Bonds17

About 7-N-[(1S)-5-(dodecylcarbamoyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(1S)-5-(dodecylcarbamoyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59462575) has the molecular formula C39H45F5N6O3 and a molecular weight of 740.82 g/mol. Its IUPAC name is 7-N-[(1S)-5-(dodecylcarbamoyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(1S)-5-(dodecylcarbamoyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59462575
Molecular FormulaC39H45F5N6O3
Molecular Weight740.82 g/mol
Exact Mass740.35
IUPAC Name7-N-[(1S)-5-(dodecylcarbamoyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCCCCCCCCCCCCNC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C39H45F5N6O3/c1-3-4-5-6-7-8-9-10-11-12-19-45-36(51)27-14-15-28-26(24(27)2)16-18-32(28)49-38(53)34-21-33(48-35-31(41)23-47-50(34)35)37(52)46-22-25-13-17-30(40)29(20-25)39(42,43)44/h13-15,17,20-21,23,32H,3-12,16,18-19,22H2,1-2H3,(H,45,51)(H,46,52)(H,49,53)/t32-/m0/s1
InChIKeyHSPFIQXNLXRQFF-YTTGMZPUSA-N
XLogP8.33
TPSA117.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.82
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-7-N-[(1S)-4-methyl-5-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462464
(2S)-1-[(1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 59462036
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (1S)-1-[[3-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59461571
(1S)-1-[[5-[(3-acetamido-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59461099
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461042
tert-butyl (1S)-1-[[3-fluoro-5-(1H-indazol-5-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59461390
(1R)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 24871653
(1S)-1-[[3-fluoro-5-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59461409
3-fluoro-5-N-[(4-fluoro-3-morpholin-4-ylphenyl)methyl]-7-N-[5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462493
(1S)-1-[[3-fluoro-5-[[6-(trifluoromethyl)-2,3-dihydropyridin-4-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 162584045
ethyl (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-iodopyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 149185083
methyl (1S)-1-[[5-[(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 143588552

Frequently Asked Questions

What is the IUPAC name of 7-N-[(1S)-5-(dodecylcarbamoyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(1S)-5-(dodecylcarbamoyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59462575) is 7-N-[(1S)-5-(dodecylcarbamoyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(1S)-5-(dodecylcarbamoyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(1S)-5-(dodecylcarbamoyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CCCCCCCCCCCCNC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12.
What is the InChIKey of 7-N-[(1S)-5-(dodecylcarbamoyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is HSPFIQXNLXRQFF-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H45F5N6O3/c1-3-4-5-6-7-8-9-10-11-12-19-45-36(51)27-14-15-28-26(24(27)2)16-18-32(28)49-38(53)34-21-33(48-35-31(41)23-47-50(34)35)37(52)46-22-25-13-17-30(40)29(20-25)39(42,43)44/h13-15,17,20-21,23,32H,3-12,16,18-19,22H2,1-2H3,(H,45,51)(H,46,52)(H,49,53)/t32-/m0/s1.
What are the key properties of 7-N-[(1S)-5-(dodecylcarbamoyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(1S)-5-(dodecylcarbamoyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 740.82 g/mol, XLogP of 8.33, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(1S)-5-(dodecylcarbamoyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59462575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).