4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)-1,3,5-triazine-2-carboxamide

C27H32F2N10O3 — CID 121409037

IUPAC4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)-1,3,5-triazine-2-carboxamide
SMILESCn1cnc(-c2cnc(N)c(OCC3CCN(c4nc(OCC5(C#N)CC5)nc(C(=O)NCC(C)(F)F)n4)CC3)c2)c1
InChIInChI=1S/C27H32F2N10O3/c1-26(28,29)14-33-23(40)22-35-24(37-25(36-22)42-15-27(13-30)5-6-27)39-7-3-17(4-8-39)12-41-20-9-18(10-32-21(20)31)19-11-38(2)16-34-19/h9-11,16-17H,3-8,12,14-15H2,1-2H3,(H2,31,32)(H,33,40)
InChIKeyGZSBOCYMQYFKOV-UHFFFAOYSA-N
MW582.62 g/mol
LogP2.61
Rot. Bonds11

About 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)-1,3,5-triazine-2-carboxamide

4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)-1,3,5-triazine-2-carboxamide (PubChem CID 121409037) has the molecular formula C27H32F2N10O3 and a molecular weight of 582.62 g/mol. Its IUPAC name is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)-1,3,5-triazine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)-1,3,5-triazine-2-carboxamide
PubChem CID121409037
Molecular FormulaC27H32F2N10O3
Molecular Weight582.62 g/mol
Exact Mass582.26
IUPAC Name4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)-1,3,5-triazine-2-carboxamide
SMILESCn1cnc(-c2cnc(N)c(OCC3CCN(c4nc(OCC5(C#N)CC5)nc(C(=O)NCC(C)(F)F)n4)CC3)c2)c1
InChIInChI=1S/C27H32F2N10O3/c1-26(28,29)14-33-23(40)22-35-24(37-25(36-22)42-15-27(13-30)5-6-27)39-7-3-17(4-8-39)12-41-20-9-18(10-32-21(20)31)19-11-38(2)16-34-19/h9-11,16-17H,3-8,12,14-15H2,1-2H3,(H2,31,32)(H,33,40)
InChIKeyGZSBOCYMQYFKOV-UHFFFAOYSA-N
XLogP2.61
TPSA169.99 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.62
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)-1,3,5-triazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)-1,3,5-triazine-2-carboxamide?
The IUPAC name of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)-1,3,5-triazine-2-carboxamide (CID 121409037) is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)-1,3,5-triazine-2-carboxamide.
What is the SMILES notation for 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)-1,3,5-triazine-2-carboxamide?
The canonical SMILES for 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)-1,3,5-triazine-2-carboxamide is Cn1cnc(-c2cnc(N)c(OCC3CCN(c4nc(OCC5(C#N)CC5)nc(C(=O)NCC(C)(F)F)n4)CC3)c2)c1.
What is the InChIKey of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)-1,3,5-triazine-2-carboxamide?
The InChIKey is GZSBOCYMQYFKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N10O3/c1-26(28,29)14-33-23(40)22-35-24(37-25(36-22)42-15-27(13-30)5-6-27)39-7-3-17(4-8-39)12-41-20-9-18(10-32-21(20)31)19-11-38(2)16-34-19/h9-11,16-17H,3-8,12,14-15H2,1-2H3,(H2,31,32)(H,33,40).
What are the key properties of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)-1,3,5-triazine-2-carboxamide?
4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)-1,3,5-triazine-2-carboxamide has a molecular weight of 582.62 g/mol, XLogP of 2.61, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(2,2-difluoropropyl)-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121409037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).