[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(2-methyltetrazol-5-yl)-2-pyridinyl]methanone

C21H22F5N9O — CID 130298568

IUPAC[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(2-methyltetrazol-5-yl)-2-pyridinyl]methanone
SMILESCc1ccc(-c2nnn(C)n2)c(C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2ncc(C(F)(F)F)cn2)n1
InChIInChI=1S/C21H22F5N9O/c1-11-6-20(22,23)10-35(15(11)9-29-19-27-7-13(8-28-19)21(24,25)26)18(36)16-14(5-4-12(2)30-16)17-31-33-34(3)32-17/h4-5,7-8,11,15H,6,9-10H2,1-3H3,(H,27,28,29)/t11-,15-/m1/s1
InChIKeyQEKDVTPQPCWSQD-IAQYHMDHSA-N
MW511.46 g/mol
LogP2.99
Rot. Bonds5

About [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(2-methyltetrazol-5-yl)-2-pyridinyl]methanone

[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(2-methyltetrazol-5-yl)-2-pyridinyl]methanone (PubChem CID 130298568) has the molecular formula C21H22F5N9O and a molecular weight of 511.46 g/mol. Its IUPAC name is [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(2-methyltetrazol-5-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(2-methyltetrazol-5-yl)-2-pyridinyl]methanone
PubChem CID130298568
Molecular FormulaC21H22F5N9O
Molecular Weight511.46 g/mol
Exact Mass511.19
IUPAC Name[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(2-methyltetrazol-5-yl)-2-pyridinyl]methanone
SMILESCc1ccc(-c2nnn(C)n2)c(C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2ncc(C(F)(F)F)cn2)n1
InChIInChI=1S/C21H22F5N9O/c1-11-6-20(22,23)10-35(15(11)9-29-19-27-7-13(8-28-19)21(24,25)26)18(36)16-14(5-4-12(2)30-16)17-31-33-34(3)32-17/h4-5,7-8,11,15H,6,9-10H2,1-3H3,(H,27,28,29)/t11-,15-/m1/s1
InChIKeyQEKDVTPQPCWSQD-IAQYHMDHSA-N
XLogP2.99
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(2-methyltetrazol-5-yl)-2-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(2-methyltetrazol-5-yl)-2-pyridinyl]methanone?
The IUPAC name of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(2-methyltetrazol-5-yl)-2-pyridinyl]methanone (CID 130298568) is [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(2-methyltetrazol-5-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(2-methyltetrazol-5-yl)-2-pyridinyl]methanone?
The canonical SMILES for [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(2-methyltetrazol-5-yl)-2-pyridinyl]methanone is Cc1ccc(-c2nnn(C)n2)c(C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2ncc(C(F)(F)F)cn2)n1.
What is the InChIKey of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(2-methyltetrazol-5-yl)-2-pyridinyl]methanone?
The InChIKey is QEKDVTPQPCWSQD-IAQYHMDHSA-N. The full InChI is InChI=1S/C21H22F5N9O/c1-11-6-20(22,23)10-35(15(11)9-29-19-27-7-13(8-28-19)21(24,25)26)18(36)16-14(5-4-12(2)30-16)17-31-33-34(3)32-17/h4-5,7-8,11,15H,6,9-10H2,1-3H3,(H,27,28,29)/t11-,15-/m1/s1.
What are the key properties of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(2-methyltetrazol-5-yl)-2-pyridinyl]methanone?
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(2-methyltetrazol-5-yl)-2-pyridinyl]methanone has a molecular weight of 511.46 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[6-methyl-3-(2-methyltetrazol-5-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 130298568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).