(3R)-3-(1,1-difluoroethyl)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide

C27H31F3N6O2 — CID 162764753

IUPAC(3R)-3-(1,1-difluoroethyl)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide
SMILESCc1cc(F)c(NC(=O)N2CC[C@@H](C(C)(F)F)C2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1
InChIInChI=1S/C27H31F3N6O2/c1-17-10-22(28)24(33-26(37)36-5-4-20(16-36)27(2,29)30)13-21(17)18-11-23(19-14-31-34(3)15-19)32-25(12-18)35-6-8-38-9-7-35/h10-15,20H,4-9,16H2,1-3H3,(H,33,37)/t20-/m1/s1
InChIKeyKCSFNJFVHZFWBJ-HXUWFJFHSA-N
MW528.58 g/mol
LogP4.94
Rot. Bonds5

About (3R)-3-(1,1-difluoroethyl)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide

(3R)-3-(1,1-difluoroethyl)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 162764753) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is (3R)-3-(1,1-difluoroethyl)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-(1,1-difluoroethyl)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID162764753
Molecular FormulaC27H31F3N6O2
Molecular Weight528.58 g/mol
Exact Mass528.25
IUPAC Name(3R)-3-(1,1-difluoroethyl)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide
SMILESCc1cc(F)c(NC(=O)N2CC[C@@H](C(C)(F)F)C2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1
InChIInChI=1S/C27H31F3N6O2/c1-17-10-22(28)24(33-26(37)36-5-4-20(16-36)27(2,29)30)13-21(17)18-11-23(19-14-31-34(3)15-19)32-25(12-18)35-6-8-38-9-7-35/h10-15,20H,4-9,16H2,1-3H3,(H,33,37)/t20-/m1/s1
InChIKeyKCSFNJFVHZFWBJ-HXUWFJFHSA-N
XLogP4.94
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,1-difluoroethyl)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-3-(1,1-difluoroethyl)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide (CID 162764753) is (3R)-3-(1,1-difluoroethyl)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-3-(1,1-difluoroethyl)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-3-(1,1-difluoroethyl)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide is Cc1cc(F)c(NC(=O)N2CC[C@@H](C(C)(F)F)C2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1.
What is the InChIKey of (3R)-3-(1,1-difluoroethyl)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is KCSFNJFVHZFWBJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H31F3N6O2/c1-17-10-22(28)24(33-26(37)36-5-4-20(16-36)27(2,29)30)13-21(17)18-11-23(19-14-31-34(3)15-19)32-25(12-18)35-6-8-38-9-7-35/h10-15,20H,4-9,16H2,1-3H3,(H,33,37)/t20-/m1/s1.
What are the key properties of (3R)-3-(1,1-difluoroethyl)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide?
(3R)-3-(1,1-difluoroethyl)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 528.58 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,1-difluoroethyl)-N-[2-fluoro-4-methyl-5-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 162764753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).