[1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol

C16H21F2N5O — CID 139300065

IUPAC[1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol
SMILESNCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(CO)n2)c1
InChIInChI=1S/C16H21F2N5O/c17-16(18)4-1-12(2-5-16)20-14-7-11(9-19)8-15(21-14)23-6-3-13(10-24)22-23/h3,6-8,12,24H,1-2,4-5,9-10,19H2,(H,20,21)
InChIKeyUFXLGRPNSAITPN-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.21
Rot. Bonds5

About [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol

[1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol (PubChem CID 139300065) has the molecular formula C16H21F2N5O and a molecular weight of 337.37 g/mol. Its IUPAC name is [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol.

Molecular Properties

Compound Name[1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol
PubChem CID139300065
Molecular FormulaC16H21F2N5O
Molecular Weight337.37 g/mol
Exact Mass337.17
IUPAC Name[1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol
SMILESNCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(CO)n2)c1
InChIInChI=1S/C16H21F2N5O/c17-16(18)4-1-12(2-5-16)20-14-7-11(9-19)8-15(21-14)23-6-3-13(10-24)22-23/h3,6-8,12,24H,1-2,4-5,9-10,19H2,(H,20,21)
InChIKeyUFXLGRPNSAITPN-UHFFFAOYSA-N
XLogP2.21
TPSA88.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol?
The IUPAC name of [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol (CID 139300065) is [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol.
What is the SMILES notation for [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol?
The canonical SMILES for [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol is NCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(CO)n2)c1.
What is the InChIKey of [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol?
The InChIKey is UFXLGRPNSAITPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N5O/c17-16(18)4-1-12(2-5-16)20-14-7-11(9-19)8-15(21-14)23-6-3-13(10-24)22-23/h3,6-8,12,24H,1-2,4-5,9-10,19H2,(H,20,21).
What are the key properties of [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol?
[1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol has a molecular weight of 337.37 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(aminomethyl)-6-[(4,4-difluorocyclohexyl)amino]-2-pyridinyl]pyrazol-3-yl]methanol is sourced from PubChem (CID 139300065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).