1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethyl carbamate

C18H23F2N5O2 — CID 139300343

IUPAC1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethyl carbamate
SMILESCc1ccn(-c2cc(C(C)OC(N)=O)cc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C18H23F2N5O2/c1-11-5-8-25(24-11)16-10-13(12(2)27-17(21)26)9-15(23-16)22-14-3-6-18(19,20)7-4-14/h5,8-10,12,14H,3-4,6-7H2,1-2H3,(H2,21,26)(H,22,23)
InChIKeyPHZBSTUNFNCZRS-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.72
Rot. Bonds5

About 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethyl carbamate

1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethyl carbamate (PubChem CID 139300343) has the molecular formula C18H23F2N5O2 and a molecular weight of 379.41 g/mol. Its IUPAC name is 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethyl carbamate.

Molecular Properties

Compound Name1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethyl carbamate
PubChem CID139300343
Molecular FormulaC18H23F2N5O2
Molecular Weight379.41 g/mol
Exact Mass379.18
IUPAC Name1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethyl carbamate
SMILESCc1ccn(-c2cc(C(C)OC(N)=O)cc(NC3CCC(F)(F)CC3)n2)n1
InChIInChI=1S/C18H23F2N5O2/c1-11-5-8-25(24-11)16-10-13(12(2)27-17(21)26)9-15(23-16)22-14-3-6-18(19,20)7-4-14/h5,8-10,12,14H,3-4,6-7H2,1-2H3,(H2,21,26)(H,22,23)
InChIKeyPHZBSTUNFNCZRS-UHFFFAOYSA-N
XLogP3.72
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethyl carbamate?
The IUPAC name of 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethyl carbamate (CID 139300343) is 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethyl carbamate.
What is the SMILES notation for 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethyl carbamate?
The canonical SMILES for 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethyl carbamate is Cc1ccn(-c2cc(C(C)OC(N)=O)cc(NC3CCC(F)(F)CC3)n2)n1.
What is the InChIKey of 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethyl carbamate?
The InChIKey is PHZBSTUNFNCZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5O2/c1-11-5-8-25(24-11)16-10-13(12(2)27-17(21)26)9-15(23-16)22-14-3-6-18(19,20)7-4-14/h5,8-10,12,14H,3-4,6-7H2,1-2H3,(H2,21,26)(H,22,23).
What are the key properties of 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethyl carbamate?
1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethyl carbamate has a molecular weight of 379.41 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4,4-difluorocyclohexyl)amino]-6-(3-methylpyrazol-1-yl)-4-pyridinyl]ethyl carbamate is sourced from PubChem (CID 139300343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).