2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;ethane

C37H45F6N7O2 — CID 144686847

IUPAC2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;ethane
SMILESCC.Cc1nc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)ncc1C(=O)O
InChIInChI=1S/C35H39F6N7O2.C2H6/c1-19-28(31(49)50)14-42-32(43-19)47(17-23-10-25(34(36,37)38)13-26(11-23)35(39,40)41)18-24-12-27-20(2)45-48(33(3,4)5)30(27)44-29(24)46(15-21-6-7-21)16-22-8-9-22;1-2/h10-14,21-22H,6-9,15-18H2,1-5H3,(H,49,50);1-2H3
InChIKeyHHRPWKMBVJJMSP-UHFFFAOYSA-N
MW733.80 g/mol
LogP9.19
Rot. Bonds11

About 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;ethane

2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;ethane (PubChem CID 144686847) has the molecular formula C37H45F6N7O2 and a molecular weight of 733.80 g/mol. Its IUPAC name is 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;ethane.

Molecular Properties

Compound Name2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;ethane
PubChem CID144686847
Molecular FormulaC37H45F6N7O2
Molecular Weight733.80 g/mol
Exact Mass733.35
IUPAC Name2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;ethane
SMILESCC.Cc1nc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)ncc1C(=O)O
InChIInChI=1S/C35H39F6N7O2.C2H6/c1-19-28(31(49)50)14-42-32(43-19)47(17-23-10-25(34(36,37)38)13-26(11-23)35(39,40)41)18-24-12-27-20(2)45-48(33(3,4)5)30(27)44-29(24)46(15-21-6-7-21)16-22-8-9-22;1-2/h10-14,21-22H,6-9,15-18H2,1-5H3,(H,49,50);1-2H3
InChIKeyHHRPWKMBVJJMSP-UHFFFAOYSA-N
XLogP9.19
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.80
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;ethane with MolForge

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Related Compounds

US9981944, Example 124
CID 122478542
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-(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
7-Methyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 6621981
7-Cyclohexyl-6-(4-pyridyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 15958152
7-Ethyl-2-methyl-3-phenylpyrazolo(1,5-a)pyrimidine-6-carboxylic acid
CID 53213479
2-Methyl-3-(3-methylphenyl)-7-(propan-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 53213480
7-[(E)-2-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]ethenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 124896291
3-(5-Ethoxycarbonyl-4-trifluoromethyl-pyrimidin-2-yl)-1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridine
CID 22714274

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;ethane?
The IUPAC name of 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;ethane (CID 144686847) is 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;ethane.
What is the SMILES notation for 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;ethane?
The canonical SMILES for 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;ethane is CC.Cc1nc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)ncc1C(=O)O.
What is the InChIKey of 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;ethane?
The InChIKey is HHRPWKMBVJJMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F6N7O2.C2H6/c1-19-28(31(49)50)14-42-32(43-19)47(17-23-10-25(34(36,37)38)13-26(11-23)35(39,40)41)18-24-12-27-20(2)45-48(33(3,4)5)30(27)44-29(24)46(15-21-6-7-21)16-22-8-9-22;1-2/h10-14,21-22H,6-9,15-18H2,1-5H3,(H,49,50);1-2H3.
What are the key properties of 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;ethane?
2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;ethane has a molecular weight of 733.80 g/mol, XLogP of 9.19, 11 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]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid;ethane is sourced from PubChem (CID 144686847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).