N-[(4R,5S)-7-ethyl-4-[3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide

C37H37F3N8O4 — CID 176757949

IUPACN-[(4R,5S)-7-ethyl-4-[3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide
SMILESC=C(CN1CC2CCC(C1)O2)C(=O)NCc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C37H37F3N8O4/c1-3-47-35-28(18-43-48(35)25-10-5-4-6-11-25)30(31(36(47)51)45-34(50)32-41-15-14-29(44-32)37(38,39)40)24-9-7-8-23(16-24)17-42-33(49)22(2)19-46-20-26-12-13-27(21-46)52-26/h4-11,14-16,18,26-27,30-31H,2-3,12-13,17,19-21H2,1H3,(H,42,49)(H,45,50)/t26?,27?,30-,31+/m1/s1
InChIKeyBZHURPFXHOVJSR-OJDDDSAVSA-N
MW714.75 g/mol
LogP4.01
Rot. Bonds10

About N-[(4R,5S)-7-ethyl-4-[3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide

N-[(4R,5S)-7-ethyl-4-[3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide (PubChem CID 176757949) has the molecular formula C37H37F3N8O4 and a molecular weight of 714.75 g/mol. Its IUPAC name is N-[(4R,5S)-7-ethyl-4-[3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4R,5S)-7-ethyl-4-[3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide
PubChem CID176757949
Molecular FormulaC37H37F3N8O4
Molecular Weight714.75 g/mol
Exact Mass714.29
IUPAC NameN-[(4R,5S)-7-ethyl-4-[3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide
SMILESC=C(CN1CC2CCC(C1)O2)C(=O)NCc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C37H37F3N8O4/c1-3-47-35-28(18-43-48(35)25-10-5-4-6-11-25)30(31(36(47)51)45-34(50)32-41-15-14-29(44-32)37(38,39)40)24-9-7-8-23(16-24)17-42-33(49)22(2)19-46-20-26-12-13-27(21-46)52-26/h4-11,14-16,18,26-27,30-31H,2-3,12-13,17,19-21H2,1H3,(H,42,49)(H,45,50)/t26?,27?,30-,31+/m1/s1
InChIKeyBZHURPFXHOVJSR-OJDDDSAVSA-N
XLogP4.01
TPSA134.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.75
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(4R,5S)-7-ethyl-4-[3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-7-ethyl-4-[3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide?
The IUPAC name of N-[(4R,5S)-7-ethyl-4-[3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide (CID 176757949) is N-[(4R,5S)-7-ethyl-4-[3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(4R,5S)-7-ethyl-4-[3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide?
The canonical SMILES for N-[(4R,5S)-7-ethyl-4-[3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide is C=C(CN1CC2CCC(C1)O2)C(=O)NCc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2nccc(C(F)(F)F)n2)c1.
What is the InChIKey of N-[(4R,5S)-7-ethyl-4-[3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide?
The InChIKey is BZHURPFXHOVJSR-OJDDDSAVSA-N. The full InChI is InChI=1S/C37H37F3N8O4/c1-3-47-35-28(18-43-48(35)25-10-5-4-6-11-25)30(31(36(47)51)45-34(50)32-41-15-14-29(44-32)37(38,39)40)24-9-7-8-23(16-24)17-42-33(49)22(2)19-46-20-26-12-13-27(21-46)52-26/h4-11,14-16,18,26-27,30-31H,2-3,12-13,17,19-21H2,1H3,(H,42,49)(H,45,50)/t26?,27?,30-,31+/m1/s1.
What are the key properties of N-[(4R,5S)-7-ethyl-4-[3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide?
N-[(4R,5S)-7-ethyl-4-[3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide has a molecular weight of 714.75 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-7-ethyl-4-[3-[[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 176757949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).