(2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide

C19H27F3N4O2 — CID 126721435

IUPAC(2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1nc(N(C)C2CCC(F)(F)CC2)c(F)cc1CNC(=O)[C@@H]1CCCN1
InChIInChI=1S/C19H27F3N4O2/c1-26(13-5-7-19(21,22)8-6-13)16-14(20)10-12(18(25-16)28-2)11-24-17(27)15-4-3-9-23-15/h10,13,15,23H,3-9,11H2,1-2H3,(H,24,27)/t15-/m0/s1
InChIKeyRZQFIMUECSUWLJ-HNNXBMFYSA-N
MW400.45 g/mol
LogP2.61
Rot. Bonds6

About (2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 126721435) has the molecular formula C19H27F3N4O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is (2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID126721435
Molecular FormulaC19H27F3N4O2
Molecular Weight400.45 g/mol
Exact Mass400.21
IUPAC Name(2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1nc(N(C)C2CCC(F)(F)CC2)c(F)cc1CNC(=O)[C@@H]1CCCN1
InChIInChI=1S/C19H27F3N4O2/c1-26(13-5-7-19(21,22)8-6-13)16-14(20)10-12(18(25-16)28-2)11-24-17(27)15-4-3-9-23-15/h10,13,15,23H,3-9,11H2,1-2H3,(H,24,27)/t15-/m0/s1
InChIKeyRZQFIMUECSUWLJ-HNNXBMFYSA-N
XLogP2.61
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 126721435) is (2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide is COc1nc(N(C)C2CCC(F)(F)CC2)c(F)cc1CNC(=O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is RZQFIMUECSUWLJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H27F3N4O2/c1-26(13-5-7-19(21,22)8-6-13)16-14(20)10-12(18(25-16)28-2)11-24-17(27)15-4-3-9-23-15/h10,13,15,23H,3-9,11H2,1-2H3,(H,24,27)/t15-/m0/s1.
What are the key properties of (2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 400.45 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[6-[(4,4-difluorocyclohexyl)-methylamino]-5-fluoro-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126721435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).