6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide

C21H22F2N4O2 — CID 133325717

IUPAC6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide
SMILESC#CCNC(=O)c1ccc(NC2CCCN(c3ccc(OC(F)F)cc3)C2)nc1
InChIInChI=1S/C21H22F2N4O2/c1-2-11-24-20(28)15-5-10-19(25-13-15)26-16-4-3-12-27(14-16)17-6-8-18(9-7-17)29-21(22)23/h1,5-10,13,16,21H,3-4,11-12,14H2,(H,24,28)(H,25,26)
InChIKeyQDPWJKUEPSLQLR-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.13
Rot. Bonds7

About 6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide

6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide (PubChem CID 133325717) has the molecular formula C21H22F2N4O2 and a molecular weight of 400.43 g/mol. Its IUPAC name is 6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide
PubChem CID133325717
Molecular FormulaC21H22F2N4O2
Molecular Weight400.43 g/mol
Exact Mass400.17
IUPAC Name6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide
SMILESC#CCNC(=O)c1ccc(NC2CCCN(c3ccc(OC(F)F)cc3)C2)nc1
InChIInChI=1S/C21H22F2N4O2/c1-2-11-24-20(28)15-5-10-19(25-13-15)26-16-4-3-12-27(14-16)17-6-8-18(9-7-17)29-21(22)23/h1,5-10,13,16,21H,3-4,11-12,14H2,(H,24,28)(H,25,26)
InChIKeyQDPWJKUEPSLQLR-UHFFFAOYSA-N
XLogP3.13
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-prop-2-ynyl-6-[(1-pyrimidin-2-ylpiperidin-3-yl)amino]pyridine-3-carboxamide
CID 71931528
6-[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide
CID 133357122
6-(cyclopent-3-en-1-ylamino)-N-prop-2-ynylpyridine-3-carboxamide
CID 133362088
N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-2-methylsulfanylacetamide
CID 71994057
N-[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-4-methylpyrimidin-2-amine
CID 133325736
N-[(3R)-1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide
CID 96568176
[1-[6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133325726
6-[[1-(2-fluorophenyl)piperidin-3-yl]amino]-N-propylpyridine-3-carboxamide
CID 133411794
(3S)-N-[(3R)-1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]oxolane-3-carboxamide
CID 129378077
6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-prop-2-ynylpyridine-3-carboxamide
CID 133499229
N-prop-2-ynyl-6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methylamino]pyridine-3-carboxamide
CID 133486904
2-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-5-nitrobenzamide
CID 133325741

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide?
The IUPAC name of 6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide (CID 133325717) is 6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide.
What is the SMILES notation for 6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide?
The canonical SMILES for 6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide is C#CCNC(=O)c1ccc(NC2CCCN(c3ccc(OC(F)F)cc3)C2)nc1.
What is the InChIKey of 6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide?
The InChIKey is QDPWJKUEPSLQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2/c1-2-11-24-20(28)15-5-10-19(25-13-15)26-16-4-3-12-27(14-16)17-6-8-18(9-7-17)29-21(22)23/h1,5-10,13,16,21H,3-4,11-12,14H2,(H,24,28)(H,25,26).
What are the key properties of 6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide?
6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide has a molecular weight of 400.43 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[4-(difluoromethoxy)phenyl]piperidin-3-yl]amino]-N-prop-2-ynylpyridine-3-carboxamide is sourced from PubChem (CID 133325717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).