N-[[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]methyl]-2-methylpropanamide

C20H27F2N5O2 — CID 139300385

IUPACN-[[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(CO)n2)c1
InChIInChI=1S/C20H27F2N5O2/c1-13(2)19(29)23-11-14-9-17(24-15-3-6-20(21,22)7-4-15)25-18(10-14)27-8-5-16(12-28)26-27/h5,8-10,13,15,28H,3-4,6-7,11-12H2,1-2H3,(H,23,29)(H,24,25)
InChIKeySWNCKZKVKBVWHT-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.02
Rot. Bonds7

About N-[[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]methyl]-2-methylpropanamide

N-[[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]methyl]-2-methylpropanamide (PubChem CID 139300385) has the molecular formula C20H27F2N5O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]methyl]-2-methylpropanamide
PubChem CID139300385
Molecular FormulaC20H27F2N5O2
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC NameN-[[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(CO)n2)c1
InChIInChI=1S/C20H27F2N5O2/c1-13(2)19(29)23-11-14-9-17(24-15-3-6-20(21,22)7-4-15)25-18(10-14)27-8-5-16(12-28)26-27/h5,8-10,13,15,28H,3-4,6-7,11-12H2,1-2H3,(H,23,29)(H,24,25)
InChIKeySWNCKZKVKBVWHT-UHFFFAOYSA-N
XLogP3.02
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]methyl]-2-methylpropanamide (CID 139300385) is N-[[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(CO)n2)c1.
What is the InChIKey of N-[[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]methyl]-2-methylpropanamide?
The InChIKey is SWNCKZKVKBVWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N5O2/c1-13(2)19(29)23-11-14-9-17(24-15-3-6-20(21,22)7-4-15)25-18(10-14)27-8-5-16(12-28)26-27/h5,8-10,13,15,28H,3-4,6-7,11-12H2,1-2H3,(H,23,29)(H,24,25).
What are the key properties of N-[[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]methyl]-2-methylpropanamide?
N-[[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]methyl]-2-methylpropanamide has a molecular weight of 407.47 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4,4-difluorocyclohexyl)amino]-6-[3-(hydroxymethyl)pyrazol-1-yl]-4-pyridinyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 139300385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).