4-chloro-5-[4-(difluoromethoxy)-6-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

C24H31ClF5N5O4S — CID 146286251

IUPAC4-chloro-5-[4-(difluoromethoxy)-6-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCC[C@@H](Nc1cc(OC(F)F)c(-c2c(Cl)c(C(=O)NCC3CCC(S(C)(=O)=O)CC3)nn2CC)cn1)C(F)(F)F
InChIInChI=1S/C24H31ClF5N5O4S/c1-4-17(24(28,29)30)33-18-10-16(39-23(26)27)15(12-31-18)21-19(25)20(34-35(21)5-2)22(36)32-11-13-6-8-14(9-7-13)40(3,37)38/h10,12-14,17,23H,4-9,11H2,1-3H3,(H,31,33)(H,32,36)/t13?,14?,17-/m1/s1
InChIKeyBHPHWUAZORQMDP-MQBCKMQZSA-N
MW616.05 g/mol
LogP5.31
Rot. Bonds11

About 4-chloro-5-[4-(difluoromethoxy)-6-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide

4-chloro-5-[4-(difluoromethoxy)-6-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (PubChem CID 146286251) has the molecular formula C24H31ClF5N5O4S and a molecular weight of 616.05 g/mol. Its IUPAC name is 4-chloro-5-[4-(difluoromethoxy)-6-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-[4-(difluoromethoxy)-6-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
PubChem CID146286251
Molecular FormulaC24H31ClF5N5O4S
Molecular Weight616.05 g/mol
Exact Mass615.17
IUPAC Name4-chloro-5-[4-(difluoromethoxy)-6-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
SMILESCC[C@@H](Nc1cc(OC(F)F)c(-c2c(Cl)c(C(=O)NCC3CCC(S(C)(=O)=O)CC3)nn2CC)cn1)C(F)(F)F
InChIInChI=1S/C24H31ClF5N5O4S/c1-4-17(24(28,29)30)33-18-10-16(39-23(26)27)15(12-31-18)21-19(25)20(34-35(21)5-2)22(36)32-11-13-6-8-14(9-7-13)40(3,37)38/h10,12-14,17,23H,4-9,11H2,1-3H3,(H,31,33)(H,32,36)/t13?,14?,17-/m1/s1
InChIKeyBHPHWUAZORQMDP-MQBCKMQZSA-N
XLogP5.31
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.05
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-chloro-5-[4-(difluoromethoxy)-6-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-(difluoromethoxy)-6-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-5-[4-(difluoromethoxy)-6-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide (CID 146286251) is 4-chloro-5-[4-(difluoromethoxy)-6-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-5-[4-(difluoromethoxy)-6-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-[4-(difluoromethoxy)-6-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is CC[C@@H](Nc1cc(OC(F)F)c(-c2c(Cl)c(C(=O)NCC3CCC(S(C)(=O)=O)CC3)nn2CC)cn1)C(F)(F)F.
What is the InChIKey of 4-chloro-5-[4-(difluoromethoxy)-6-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
The InChIKey is BHPHWUAZORQMDP-MQBCKMQZSA-N. The full InChI is InChI=1S/C24H31ClF5N5O4S/c1-4-17(24(28,29)30)33-18-10-16(39-23(26)27)15(12-31-18)21-19(25)20(34-35(21)5-2)22(36)32-11-13-6-8-14(9-7-13)40(3,37)38/h10,12-14,17,23H,4-9,11H2,1-3H3,(H,31,33)(H,32,36)/t13?,14?,17-/m1/s1.
What are the key properties of 4-chloro-5-[4-(difluoromethoxy)-6-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide?
4-chloro-5-[4-(difluoromethoxy)-6-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide has a molecular weight of 616.05 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-(difluoromethoxy)-6-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]-3-pyridinyl]-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 146286251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).