2-[[6-[bis(cyclopropylmethyl)amino]-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid

C34H37F6N7O2 — CID 123559078

IUPAC2-[[6-[bis(cyclopropylmethyl)amino]-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3c(C)nn(C(C)C)c3nc2N(CC2CC2)CC2CC2)ncc1C(=O)O
InChIInChI=1S/C34H37F6N7O2/c1-18(2)47-30-27(20(4)44-47)11-24(29(43-30)45(14-21-5-6-21)15-22-7-8-22)17-46(32-41-13-28(31(48)49)19(3)42-32)16-23-9-25(33(35,36)37)12-26(10-23)34(38,39)40/h9-13,18,21-22H,5-8,14-17H2,1-4H3,(H,48,49)
InChIKeyDOQAPMWHQCQAGB-UHFFFAOYSA-N
MW689.71 g/mol
LogP7.99
Rot. Bonds12

About 2-[[6-[bis(cyclopropylmethyl)amino]-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid

2-[[6-[bis(cyclopropylmethyl)amino]-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid (PubChem CID 123559078) has the molecular formula C34H37F6N7O2 and a molecular weight of 689.71 g/mol. Its IUPAC name is 2-[[6-[bis(cyclopropylmethyl)amino]-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[6-[bis(cyclopropylmethyl)amino]-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid
PubChem CID123559078
Molecular FormulaC34H37F6N7O2
Molecular Weight689.71 g/mol
Exact Mass689.29
IUPAC Name2-[[6-[bis(cyclopropylmethyl)amino]-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3c(C)nn(C(C)C)c3nc2N(CC2CC2)CC2CC2)ncc1C(=O)O
InChIInChI=1S/C34H37F6N7O2/c1-18(2)47-30-27(20(4)44-47)11-24(29(43-30)45(14-21-5-6-21)15-22-7-8-22)17-46(32-41-13-28(31(48)49)19(3)42-32)16-23-9-25(33(35,36)37)12-26(10-23)34(38,39)40/h9-13,18,21-22H,5-8,14-17H2,1-4H3,(H,48,49)
InChIKeyDOQAPMWHQCQAGB-UHFFFAOYSA-N
XLogP7.99
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.71
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[bis(cyclopropylmethyl)amino]-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid with MolForge

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Related Compounds

US10550102, Example 26
CID 118627931
US10550102, Example 15
CID 118628094
US9981944, Example 124
CID 122478542
US9981944, Example 131
CID 122478578
US9981944, Example 135
CID 122478709
7-Cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 15958125
6-[3,5-Bis(trifluoromethyl)phenyl]-7-cyclohexyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 15958131
7-Cyclohexyl-6-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 15958133
7-Cyclohexyl-6-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 15958134
7-Cyclohexyl-6-(3,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 15958147
7-Cyclohexyl-6-(4-fluoro-3-methyl-phenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 15958156
7-Cyclohexyl-6-(4-fluorophenyl)-2-methyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 15958181

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[bis(cyclopropylmethyl)amino]-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[[6-[bis(cyclopropylmethyl)amino]-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid (CID 123559078) is 2-[[6-[bis(cyclopropylmethyl)amino]-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[[6-[bis(cyclopropylmethyl)amino]-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[[6-[bis(cyclopropylmethyl)amino]-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid is Cc1nc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3c(C)nn(C(C)C)c3nc2N(CC2CC2)CC2CC2)ncc1C(=O)O.
What is the InChIKey of 2-[[6-[bis(cyclopropylmethyl)amino]-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is DOQAPMWHQCQAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F6N7O2/c1-18(2)47-30-27(20(4)44-47)11-24(29(43-30)45(14-21-5-6-21)15-22-7-8-22)17-46(32-41-13-28(31(48)49)19(3)42-32)16-23-9-25(33(35,36)37)12-26(10-23)34(38,39)40/h9-13,18,21-22H,5-8,14-17H2,1-4H3,(H,48,49).
What are the key properties of 2-[[6-[bis(cyclopropylmethyl)amino]-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid?
2-[[6-[bis(cyclopropylmethyl)amino]-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 689.71 g/mol, XLogP of 7.99, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[bis(cyclopropylmethyl)amino]-3-methyl-1-propan-2-ylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 123559078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).