methyl 4-[3-[4-[[6-[1-(1-amino-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate

C27H35F2N9O3 — CID 146437562

IUPACmethyl 4-[3-[4-[[6-[1-(1-amino-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(N2CC(n3cc(NC(=O)c4cccc(-c5cnn(C(C)(C)CN)c5)n4)c(C(F)F)n3)C2)CC1
InChIInChI=1S/C27H35F2N9O3/c1-27(2,16-30)38-12-17(11-31-38)20-5-4-6-21(32-20)25(39)33-22-15-37(34-23(22)24(28)29)19-13-36(14-19)18-7-9-35(10-8-18)26(40)41-3/h4-6,11-12,15,18-19,24H,7-10,13-14,16,30H2,1-3H3,(H,33,39)
InChIKeySKCIOJVKZSIIDJ-UHFFFAOYSA-N
MW571.63 g/mol
LogP3.11
Rot. Bonds8

About methyl 4-[3-[4-[[6-[1-(1-amino-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate

methyl 4-[3-[4-[[6-[1-(1-amino-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate (PubChem CID 146437562) has the molecular formula C27H35F2N9O3 and a molecular weight of 571.63 g/mol. Its IUPAC name is methyl 4-[3-[4-[[6-[1-(1-amino-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[4-[[6-[1-(1-amino-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
PubChem CID146437562
Molecular FormulaC27H35F2N9O3
Molecular Weight571.63 g/mol
Exact Mass571.28
IUPAC Namemethyl 4-[3-[4-[[6-[1-(1-amino-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(N2CC(n3cc(NC(=O)c4cccc(-c5cnn(C(C)(C)CN)c5)n4)c(C(F)F)n3)C2)CC1
InChIInChI=1S/C27H35F2N9O3/c1-27(2,16-30)38-12-17(11-31-38)20-5-4-6-21(32-20)25(39)33-22-15-37(34-23(22)24(28)29)19-13-36(14-19)18-7-9-35(10-8-18)26(40)41-3/h4-6,11-12,15,18-19,24H,7-10,13-14,16,30H2,1-3H3,(H,33,39)
InChIKeySKCIOJVKZSIIDJ-UHFFFAOYSA-N
XLogP3.11
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.63
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[3-[4-[[6-[1-(1-amino-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-[[6-[1-(1-amino-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[3-[4-[[6-[1-(1-amino-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate (CID 146437562) is methyl 4-[3-[4-[[6-[1-(1-amino-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-[4-[[6-[1-(1-amino-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[3-[4-[[6-[1-(1-amino-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate is COC(=O)N1CCC(N2CC(n3cc(NC(=O)c4cccc(-c5cnn(C(C)(C)CN)c5)n4)c(C(F)F)n3)C2)CC1.
What is the InChIKey of methyl 4-[3-[4-[[6-[1-(1-amino-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?
The InChIKey is SKCIOJVKZSIIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N9O3/c1-27(2,16-30)38-12-17(11-31-38)20-5-4-6-21(32-20)25(39)33-22-15-37(34-23(22)24(28)29)19-13-36(14-19)18-7-9-35(10-8-18)26(40)41-3/h4-6,11-12,15,18-19,24H,7-10,13-14,16,30H2,1-3H3,(H,33,39).
What are the key properties of methyl 4-[3-[4-[[6-[1-(1-amino-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?
methyl 4-[3-[4-[[6-[1-(1-amino-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate has a molecular weight of 571.63 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-[[6-[1-(1-amino-2-methylpropan-2-yl)pyrazol-4-yl]pyridine-2-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146437562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).