[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]methylcarbamic acid

C17H20F3N5O2 — CID 139300369

IUPAC[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]methylcarbamic acid
SMILESO=C(O)NCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(CF)n2)c1
InChIInChI=1S/C17H20F3N5O2/c18-9-13-3-6-25(24-13)15-8-11(10-21-16(26)27)7-14(23-15)22-12-1-4-17(19,20)5-2-12/h3,6-8,12,21H,1-2,4-5,9-10H2,(H,22,23)(H,26,27)
InChIKeyLLUPWTZQXXWZNX-UHFFFAOYSA-N
MW383.37 g/mol
LogP3.49
Rot. Bonds6

About [2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]methylcarbamic acid

[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]methylcarbamic acid (PubChem CID 139300369) has the molecular formula C17H20F3N5O2 and a molecular weight of 383.37 g/mol. Its IUPAC name is [2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]methylcarbamic acid.

Molecular Properties

Compound Name[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]methylcarbamic acid
PubChem CID139300369
Molecular FormulaC17H20F3N5O2
Molecular Weight383.37 g/mol
Exact Mass383.16
IUPAC Name[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]methylcarbamic acid
SMILESO=C(O)NCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(CF)n2)c1
InChIInChI=1S/C17H20F3N5O2/c18-9-13-3-6-25(24-13)15-8-11(10-21-16(26)27)7-14(23-15)22-12-1-4-17(19,20)5-2-12/h3,6-8,12,21H,1-2,4-5,9-10H2,(H,22,23)(H,26,27)
InChIKeyLLUPWTZQXXWZNX-UHFFFAOYSA-N
XLogP3.49
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]methylcarbamic acid?
The IUPAC name of [2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]methylcarbamic acid (CID 139300369) is [2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]methylcarbamic acid.
What is the SMILES notation for [2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]methylcarbamic acid?
The canonical SMILES for [2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]methylcarbamic acid is O=C(O)NCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(CF)n2)c1.
What is the InChIKey of [2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]methylcarbamic acid?
The InChIKey is LLUPWTZQXXWZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O2/c18-9-13-3-6-25(24-13)15-8-11(10-21-16(26)27)7-14(23-15)22-12-1-4-17(19,20)5-2-12/h3,6-8,12,21H,1-2,4-5,9-10H2,(H,22,23)(H,26,27).
What are the key properties of [2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]methylcarbamic acid?
[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]methylcarbamic acid has a molecular weight of 383.37 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,4-difluorocyclohexyl)amino]-6-[3-(fluoromethyl)pyrazol-1-yl]-4-pyridinyl]methylcarbamic acid is sourced from PubChem (CID 139300369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).