[5-amino-4-[(5-fluoro-4-methyl-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]methanone

C18H16ClF4N5O — CID 129153235

IUPAC[5-amino-4-[(5-fluoro-4-methyl-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]methanone
SMILESCc1cc(NC2=C(N)CN(C(=O)c3ccnc(C(F)(F)F)c3Cl)CC2)ncc1F
InChIInChI=1S/C18H16ClF4N5O/c1-9-6-14(26-7-11(9)20)27-13-3-5-28(8-12(13)24)17(29)10-2-4-25-16(15(10)19)18(21,22)23/h2,4,6-7H,3,5,8,24H2,1H3,(H,26,27)
InChIKeyROBPTFLNHBEZKR-UHFFFAOYSA-N
MW429.81 g/mol
LogP3.72
Rot. Bonds3

About [5-amino-4-[(5-fluoro-4-methyl-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]methanone

[5-amino-4-[(5-fluoro-4-methyl-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]methanone (PubChem CID 129153235) has the molecular formula C18H16ClF4N5O and a molecular weight of 429.81 g/mol. Its IUPAC name is [5-amino-4-[(5-fluoro-4-methyl-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]methanone.

Molecular Properties

Compound Name[5-amino-4-[(5-fluoro-4-methyl-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]methanone
PubChem CID129153235
Molecular FormulaC18H16ClF4N5O
Molecular Weight429.81 g/mol
Exact Mass429.10
IUPAC Name[5-amino-4-[(5-fluoro-4-methyl-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]methanone
SMILESCc1cc(NC2=C(N)CN(C(=O)c3ccnc(C(F)(F)F)c3Cl)CC2)ncc1F
InChIInChI=1S/C18H16ClF4N5O/c1-9-6-14(26-7-11(9)20)27-13-3-5-28(8-12(13)24)17(29)10-2-4-25-16(15(10)19)18(21,22)23/h2,4,6-7H,3,5,8,24H2,1H3,(H,26,27)
InChIKeyROBPTFLNHBEZKR-UHFFFAOYSA-N
XLogP3.72
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.81
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-amino-4-[(5-fluoro-4-methyl-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]methanone?
The IUPAC name of [5-amino-4-[(5-fluoro-4-methyl-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]methanone (CID 129153235) is [5-amino-4-[(5-fluoro-4-methyl-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]methanone.
What is the SMILES notation for [5-amino-4-[(5-fluoro-4-methyl-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]methanone?
The canonical SMILES for [5-amino-4-[(5-fluoro-4-methyl-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]methanone is Cc1cc(NC2=C(N)CN(C(=O)c3ccnc(C(F)(F)F)c3Cl)CC2)ncc1F.
What is the InChIKey of [5-amino-4-[(5-fluoro-4-methyl-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]methanone?
The InChIKey is ROBPTFLNHBEZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF4N5O/c1-9-6-14(26-7-11(9)20)27-13-3-5-28(8-12(13)24)17(29)10-2-4-25-16(15(10)19)18(21,22)23/h2,4,6-7H,3,5,8,24H2,1H3,(H,26,27).
What are the key properties of [5-amino-4-[(5-fluoro-4-methyl-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]methanone?
[5-amino-4-[(5-fluoro-4-methyl-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]methanone has a molecular weight of 429.81 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-[(5-fluoro-4-methyl-2-pyridinyl)amino]-3,6-dihydro-2H-pyridin-1-yl]-[3-chloro-2-(trifluoromethyl)-4-pyridinyl]methanone is sourced from PubChem (CID 129153235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).