[[4-amino-1-[[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]carbamoyl]-3,6-dihydro-2H-pyridin-5-yl]-pyridin-4-ylmethylidene]azanium

C24H29ClFN6O+ — CID 163810082

IUPAC[[4-amino-1-[[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]carbamoyl]-3,6-dihydro-2H-pyridin-5-yl]-pyridin-4-ylmethylidene]azanium
SMILESNC1=C(C(=[NH2+])c2ccncc2)CN(C(=O)N[C@@H]2CCCN(Cc3c(F)cccc3Cl)C2)CC1
InChIInChI=1S/C24H28ClFN6O/c25-20-4-1-5-21(26)18(20)14-31-11-2-3-17(13-31)30-24(33)32-12-8-22(27)19(15-32)23(28)16-6-9-29-10-7-16/h1,4-7,9-10,17,28H,2-3,8,11-15,27H2,(H,30,33)/p+1/t17-/m1/s1
InChIKeyNMLWLGVEYKENQU-QGZVFWFLSA-O
MW471.99 g/mol
LogP1.72
Rot. Bonds5

About [[4-amino-1-[[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]carbamoyl]-3,6-dihydro-2H-pyridin-5-yl]-pyridin-4-ylmethylidene]azanium

[[4-amino-1-[[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]carbamoyl]-3,6-dihydro-2H-pyridin-5-yl]-pyridin-4-ylmethylidene]azanium (PubChem CID 163810082) has the molecular formula C24H29ClFN6O+ and a molecular weight of 471.99 g/mol. Its IUPAC name is [[4-amino-1-[[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]carbamoyl]-3,6-dihydro-2H-pyridin-5-yl]-pyridin-4-ylmethylidene]azanium.

Molecular Properties

Compound Name[[4-amino-1-[[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]carbamoyl]-3,6-dihydro-2H-pyridin-5-yl]-pyridin-4-ylmethylidene]azanium
PubChem CID163810082
Molecular FormulaC24H29ClFN6O+
Molecular Weight471.99 g/mol
Exact Mass471.21
IUPAC Name[[4-amino-1-[[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]carbamoyl]-3,6-dihydro-2H-pyridin-5-yl]-pyridin-4-ylmethylidene]azanium
SMILESNC1=C(C(=[NH2+])c2ccncc2)CN(C(=O)N[C@@H]2CCCN(Cc3c(F)cccc3Cl)C2)CC1
InChIInChI=1S/C24H28ClFN6O/c25-20-4-1-5-21(26)18(20)14-31-11-2-3-17(13-31)30-24(33)32-12-8-22(27)19(15-32)23(28)16-6-9-29-10-7-16/h1,4-7,9-10,17,28H,2-3,8,11-15,27H2,(H,30,33)/p+1/t17-/m1/s1
InChIKeyNMLWLGVEYKENQU-QGZVFWFLSA-O
XLogP1.72
TPSA100.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [[4-amino-1-[[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]carbamoyl]-3,6-dihydro-2H-pyridin-5-yl]-pyridin-4-ylmethylidene]azanium with MolForge

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Related Compounds

N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(6-phenyl-3-pyridinyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 56941343
1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-ol
CID 24905047
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carbonyl]piperidine-4-carboxamide
CID 43923255
[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]urea
CID 118272184
1-[(2-chloro-6-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 53284574
2-amino-N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]cyclopentane-1-carboxamide;dihydrochloride
CID 119883983
N-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-2-imidazol-1-ylpropanamide
CID 56787135
1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctylpiperidine-4-carboxamide
CID 45015159
1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 68537453
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
CID 9440777
N-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43918468
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]ethanamine
CID 63848044

Frequently Asked Questions

What is the IUPAC name of [[4-amino-1-[[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]carbamoyl]-3,6-dihydro-2H-pyridin-5-yl]-pyridin-4-ylmethylidene]azanium?
The IUPAC name of [[4-amino-1-[[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]carbamoyl]-3,6-dihydro-2H-pyridin-5-yl]-pyridin-4-ylmethylidene]azanium (CID 163810082) is [[4-amino-1-[[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]carbamoyl]-3,6-dihydro-2H-pyridin-5-yl]-pyridin-4-ylmethylidene]azanium.
What is the SMILES notation for [[4-amino-1-[[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]carbamoyl]-3,6-dihydro-2H-pyridin-5-yl]-pyridin-4-ylmethylidene]azanium?
The canonical SMILES for [[4-amino-1-[[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]carbamoyl]-3,6-dihydro-2H-pyridin-5-yl]-pyridin-4-ylmethylidene]azanium is NC1=C(C(=[NH2+])c2ccncc2)CN(C(=O)N[C@@H]2CCCN(Cc3c(F)cccc3Cl)C2)CC1.
What is the InChIKey of [[4-amino-1-[[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]carbamoyl]-3,6-dihydro-2H-pyridin-5-yl]-pyridin-4-ylmethylidene]azanium?
The InChIKey is NMLWLGVEYKENQU-QGZVFWFLSA-O. The full InChI is InChI=1S/C24H28ClFN6O/c25-20-4-1-5-21(26)18(20)14-31-11-2-3-17(13-31)30-24(33)32-12-8-22(27)19(15-32)23(28)16-6-9-29-10-7-16/h1,4-7,9-10,17,28H,2-3,8,11-15,27H2,(H,30,33)/p+1/t17-/m1/s1.
What are the key properties of [[4-amino-1-[[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]carbamoyl]-3,6-dihydro-2H-pyridin-5-yl]-pyridin-4-ylmethylidene]azanium?
[[4-amino-1-[[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]carbamoyl]-3,6-dihydro-2H-pyridin-5-yl]-pyridin-4-ylmethylidene]azanium has a molecular weight of 471.99 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-amino-1-[[(3R)-1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]carbamoyl]-3,6-dihydro-2H-pyridin-5-yl]-pyridin-4-ylmethylidene]azanium is sourced from PubChem (CID 163810082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).