2-cyclopropyl-4-[[(3S)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile

C19H24F2N4O — CID 169180429

IUPAC2-cyclopropyl-4-[[(3S)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(C2CC2)nc1OC[C@H]1CCN(C2CCC(F)(F)CC2)C1
InChIInChI=1S/C19H24F2N4O/c20-19(21)6-3-16(4-7-19)25-8-5-13(11-25)12-26-18-15(9-22)10-23-17(24-18)14-1-2-14/h10,13-14,16H,1-8,11-12H2/t13-/m0/s1
InChIKeyNKCILMUBONLETG-ZDUSSCGKSA-N
MW362.42 g/mol
LogP3.50
Rot. Bonds5

About 2-cyclopropyl-4-[[(3S)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile

2-cyclopropyl-4-[[(3S)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile (PubChem CID 169180429) has the molecular formula C19H24F2N4O and a molecular weight of 362.42 g/mol. Its IUPAC name is 2-cyclopropyl-4-[[(3S)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-cyclopropyl-4-[[(3S)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile
PubChem CID169180429
Molecular FormulaC19H24F2N4O
Molecular Weight362.42 g/mol
Exact Mass362.19
IUPAC Name2-cyclopropyl-4-[[(3S)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(C2CC2)nc1OC[C@H]1CCN(C2CCC(F)(F)CC2)C1
InChIInChI=1S/C19H24F2N4O/c20-19(21)6-3-16(4-7-19)25-8-5-13(11-25)12-26-18-15(9-22)10-23-17(24-18)14-1-2-14/h10,13-14,16H,1-8,11-12H2/t13-/m0/s1
InChIKeyNKCILMUBONLETG-ZDUSSCGKSA-N
XLogP3.50
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopropyl-4-[[(3S)-1-[4-(1,3-oxazol-2-yl)phenyl]pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile
CID 169180419
2-cyclopropyl-4-[[(3S)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile
CID 169180400
3-[(1-cyclopropylpyrrolidin-3-yl)methylamino]pyridazine-4-carbonitrile
CID 80515476
1-(4,4-difluorocyclohexyl)-2,3-dihydropyrrolo[2,3-b]pyridine-5-carbonitrile
CID 170765100
2-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 167988163
2-(cyclopropylmethoxy)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 58873515
N-[3-[(3S)-1-[4-(2-cyclopropylpyrimidin-5-yl)-4-hydroxycyclohexyl]pyrrolidin-3-yl]-2-oxopropyl]-3-(trifluoromethyl)benzamide
CID 58463951
5-chloro-6-[(3,3-difluorocyclobutyl)methoxy]pyridine-3-carbonitrile
CID 126954354
2-cyclopropyl-4,5-dimethyl-6-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]methoxy]pyrimidine
CID 163356630
2-cyclopropyl-4-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 166299923
2-[[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]methoxy]-5-methylpyridine-3-carbonitrile
CID 177090895
2-[[(1-cyclopropylpyrrolidin-3-yl)methylamino]methyl]-4-fluorobenzonitrile
CID 107903968

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[[(3S)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile?
The IUPAC name of 2-cyclopropyl-4-[[(3S)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile (CID 169180429) is 2-cyclopropyl-4-[[(3S)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-cyclopropyl-4-[[(3S)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-cyclopropyl-4-[[(3S)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile is N#Cc1cnc(C2CC2)nc1OC[C@H]1CCN(C2CCC(F)(F)CC2)C1.
What is the InChIKey of 2-cyclopropyl-4-[[(3S)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile?
The InChIKey is NKCILMUBONLETG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24F2N4O/c20-19(21)6-3-16(4-7-19)25-8-5-13(11-25)12-26-18-15(9-22)10-23-17(24-18)14-1-2-14/h10,13-14,16H,1-8,11-12H2/t13-/m0/s1.
What are the key properties of 2-cyclopropyl-4-[[(3S)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile?
2-cyclopropyl-4-[[(3S)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile has a molecular weight of 362.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[[(3S)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169180429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).