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

C34H33F5N6O4 — CID 59462464

IUPAC3-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
SMILESCC(=O)[C@H](CC(C)C)NC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C34H33F5N6O4/c1-16(2)11-27(18(4)46)44-31(47)21-6-7-22-20(17(21)3)8-10-26(22)43-33(49)29-13-28(42-30-25(36)15-41-45(29)30)32(48)40-14-19-5-9-24(35)23(12-19)34(37,38)39/h5-7,9,12-13,15-16,26-27H,8,10-11,14H2,1-4H3,(H,40,48)(H,43,49)(H,44,47)/t26-,27-/m0/s1
InChIKeyCYRBUXRIFWYWDS-SVBPBHIXSA-N
MW684.67 g/mol
LogP5.42
Rot. Bonds10

About 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

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 (PubChem CID 59462464) has the molecular formula C34H33F5N6O4 and a molecular weight of 684.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID59462464
Molecular FormulaC34H33F5N6O4
Molecular Weight684.67 g/mol
Exact Mass684.25
IUPAC Name3-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
SMILESCC(=O)[C@H](CC(C)C)NC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(C(F)(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C34H33F5N6O4/c1-16(2)11-27(18(4)46)44-31(47)21-6-7-22-20(17(21)3)8-10-26(22)43-33(49)29-13-28(42-30-25(36)15-41-45(29)30)32(48)40-14-19-5-9-24(35)23(12-19)34(37,38)39/h5-7,9,12-13,15-16,26-27H,8,10-11,14H2,1-4H3,(H,40,48)(H,43,49)(H,44,47)/t26-,27-/m0/s1
InChIKeyCYRBUXRIFWYWDS-SVBPBHIXSA-N
XLogP5.42
TPSA134.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.67
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
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
(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
(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
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
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-fluoro-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-fluoro-5-N-[(2-isocyano-4-pyridinyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 91209832
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)[C@H](CC(C)C)NC(=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 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?
The InChIKey is CYRBUXRIFWYWDS-SVBPBHIXSA-N. The full InChI is InChI=1S/C34H33F5N6O4/c1-16(2)11-27(18(4)46)44-31(47)21-6-7-22-20(17(21)3)8-10-26(22)43-33(49)29-13-28(42-30-25(36)15-41-45(29)30)32(48)40-14-19-5-9-24(35)23(12-19)34(37,38)39/h5-7,9,12-13,15-16,26-27H,8,10-11,14H2,1-4H3,(H,40,48)(H,43,49)(H,44,47)/t26-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 684.67 g/mol, XLogP of 5.42, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59462464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).