(3R)-N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide

C29H33F2N5O2 — CID 165009922

IUPAC(3R)-N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide
SMILESCC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(-c4ccnc(C(F)F)c4)nc(N4CCOCC4)c3)c2)C1
InChIInChI=1S/C29H33F2N5O2/c1-3-20-7-9-36(18-20)29(37)33-23-5-4-19(2)24(17-23)22-15-25(21-6-8-32-26(14-21)28(30)31)34-27(16-22)35-10-12-38-13-11-35/h4-6,8,14-17,20,28H,3,7,9-13,18H2,1-2H3,(H,33,37)/t20-/m1/s1
InChIKeyJNSGCRWIRLFWOA-HXUWFJFHSA-N
MW521.61 g/mol
LogP6.16
Rot. Bonds6

About (3R)-N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide

(3R)-N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide (PubChem CID 165009922) has the molecular formula C29H33F2N5O2 and a molecular weight of 521.61 g/mol. Its IUPAC name is (3R)-N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide
PubChem CID165009922
Molecular FormulaC29H33F2N5O2
Molecular Weight521.61 g/mol
Exact Mass521.26
IUPAC Name(3R)-N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide
SMILESCC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(-c4ccnc(C(F)F)c4)nc(N4CCOCC4)c3)c2)C1
InChIInChI=1S/C29H33F2N5O2/c1-3-20-7-9-36(18-20)29(37)33-23-5-4-19(2)24(17-23)22-15-25(21-6-8-32-26(14-21)28(30)31)34-27(16-22)35-10-12-38-13-11-35/h4-6,8,14-17,20,28H,3,7,9-13,18H2,1-2H3,(H,33,37)/t20-/m1/s1
InChIKeyJNSGCRWIRLFWOA-HXUWFJFHSA-N
XLogP6.16
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

Exarafenib
CID 156297592
N-{(3s)-1-[2-(Methylamino)pyrimidin-4-Yl]pyrrolidin-3-Yl}-N'-{4-[(Morpholin-4-Yl)methyl]-3-(Trifluoromethyl)phenyl}urea
CID 117995570
1-Isoquinolin-8-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71237098
1-Isoquinolin-5-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71237326
N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 132067922
1-[4-[(4-Ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)-3-pyridinyl]phenyl]urea
CID 145976371
N-(4-Isopropylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 10023408
7-methyl-4-(3-(2-morpholinopyridin-4-yl)phenyl)-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 22317258
1-ethyl-3-(4-(4-morpholino-6-(pyrimidin-2-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl)urea
CID 59239206
4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-N-(2-propan-2-ylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 59244266
1-[6-[6-Amino-4-(trifluoromethyl)pyridin-3-yl]-2-morpholin-4-ylpyrimidin-4-yl]-3-phenylimidazolidin-2-one
CID 59507806
1-Isoquinolin-7-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71237020

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide?
The IUPAC name of (3R)-N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide (CID 165009922) is (3R)-N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide is CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(-c4ccnc(C(F)F)c4)nc(N4CCOCC4)c3)c2)C1.
What is the InChIKey of (3R)-N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide?
The InChIKey is JNSGCRWIRLFWOA-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H33F2N5O2/c1-3-20-7-9-36(18-20)29(37)33-23-5-4-19(2)24(17-23)22-15-25(21-6-8-32-26(14-21)28(30)31)34-27(16-22)35-10-12-38-13-11-35/h4-6,8,14-17,20,28H,3,7,9-13,18H2,1-2H3,(H,33,37)/t20-/m1/s1.
What are the key properties of (3R)-N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide?
(3R)-N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide has a molecular weight of 521.61 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-[2-[2-(difluoromethyl)-4-pyridinyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 165009922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).