cis-(1S,3R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[4-[(1-hydrazinyl-3-methylbut-2-enylidene)amino]-6-methylpyrimidin-2-yl]cyclopentane-1-carboxamide

C26H32FN9O — CID 134216897

IUPACcis-(1S,3R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[4-[(1-hydrazinyl-3-methylbut-2-enylidene)amino]-6-methylpyrimidin-2-yl]cyclopentane-1-carboxamide
SMILESCC(C)=C/C(=N\c1cc(C)nc([C@@H]2CC[C@H](C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)C2)n1)NN
InChIInChI=1S/C26H32FN9O/c1-15(2)9-23(35-28)33-22-10-16(3)31-25(34-22)18-5-6-19(11-18)26(37)32-17(4)20-7-8-24(29-12-20)36-14-21(27)13-30-36/h7-10,12-14,17-19H,5-6,11,28H2,1-4H3,(H,32,37)(H,31,33,34,35)/t17-,18+,19-/m0/s1
InChIKeyVDJNVTORNYZJDG-OTWHNJEPSA-N
MW505.60 g/mol
LogP3.73
Rot. Bonds7

About cis-(1S,3R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[4-[(1-hydrazinyl-3-methylbut-2-enylidene)amino]-6-methylpyrimidin-2-yl]cyclopentane-1-carboxamide

cis-(1S,3R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[4-[(1-hydrazinyl-3-methylbut-2-enylidene)amino]-6-methylpyrimidin-2-yl]cyclopentane-1-carboxamide (PubChem CID 134216897) has the molecular formula C26H32FN9O and a molecular weight of 505.60 g/mol. Its IUPAC name is cis-(1S,3R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[4-[(1-hydrazinyl-3-methylbut-2-enylidene)amino]-6-methylpyrimidin-2-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[4-[(1-hydrazinyl-3-methylbut-2-enylidene)amino]-6-methylpyrimidin-2-yl]cyclopentane-1-carboxamide
PubChem CID134216897
Molecular FormulaC26H32FN9O
Molecular Weight505.60 g/mol
Exact Mass505.27
IUPAC Namecis-(1S,3R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[4-[(1-hydrazinyl-3-methylbut-2-enylidene)amino]-6-methylpyrimidin-2-yl]cyclopentane-1-carboxamide
SMILESCC(C)=C/C(=N\c1cc(C)nc([C@@H]2CC[C@H](C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)C2)n1)NN
InChIInChI=1S/C26H32FN9O/c1-15(2)9-23(35-28)33-22-10-16(3)31-25(34-22)18-5-6-19(11-18)26(37)32-17(4)20-7-8-24(29-12-20)36-14-21(27)13-30-36/h7-10,12-14,17-19H,5-6,11,28H2,1-4H3,(H,32,37)(H,31,33,34,35)/t17-,18+,19-/m0/s1
InChIKeyVDJNVTORNYZJDG-OTWHNJEPSA-N
XLogP3.73
TPSA136.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze cis-(1S,3R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[4-[(1-hydrazinyl-3-methylbut-2-enylidene)amino]-6-methylpyrimidin-2-yl]cyclopentane-1-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexanecarboxamide
CID 142475463
5-[4-[[(Z)-1,3-diaminopent-2-enylidene]amino]-6-methylpyrimidin-2-yl]-N-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methylpyridine-2-carboxamide
CID 142404204
(1R)-N-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,2-dimethylcyclohexane-1-carboxamide
CID 145307264
cis-(1S,3S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclopentane-1-carboxamide
CID 134216899
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-4-[4-methyl-6-[(5-methylpyrazolidin-3-yl)amino]-2-pyridinyl]cyclohexane-1-carboxamide
CID 154827276
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methyl-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclobutane-1-carboxamide
CID 130433094
(2S,3R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidine-3-carboxamide
CID 134193281
(1S,2S,4R)-4-[1-(2-fluoroethyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methoxycyclohexane-1-carboxamide
CID 168853625
(1R,3R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]bicyclo[2.1.0]pentane-1-carboxamide
CID 137425758
tert-butyl N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamate
CID 146398960
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]cyclohexane-1-carboxamide
CID 167189448
N-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]formamide
CID 142278872

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[4-[(1-hydrazinyl-3-methylbut-2-enylidene)amino]-6-methylpyrimidin-2-yl]cyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[4-[(1-hydrazinyl-3-methylbut-2-enylidene)amino]-6-methylpyrimidin-2-yl]cyclopentane-1-carboxamide (CID 134216897) is cis-(1S,3R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[4-[(1-hydrazinyl-3-methylbut-2-enylidene)amino]-6-methylpyrimidin-2-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[4-[(1-hydrazinyl-3-methylbut-2-enylidene)amino]-6-methylpyrimidin-2-yl]cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[4-[(1-hydrazinyl-3-methylbut-2-enylidene)amino]-6-methylpyrimidin-2-yl]cyclopentane-1-carboxamide is CC(C)=C/C(=N\c1cc(C)nc([C@@H]2CC[C@H](C(=O)N[C@@H](C)c3ccc(-n4cc(F)cn4)nc3)C2)n1)NN.
What is the InChIKey of cis-(1S,3R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[4-[(1-hydrazinyl-3-methylbut-2-enylidene)amino]-6-methylpyrimidin-2-yl]cyclopentane-1-carboxamide?
The InChIKey is VDJNVTORNYZJDG-OTWHNJEPSA-N. The full InChI is InChI=1S/C26H32FN9O/c1-15(2)9-23(35-28)33-22-10-16(3)31-25(34-22)18-5-6-19(11-18)26(37)32-17(4)20-7-8-24(29-12-20)36-14-21(27)13-30-36/h7-10,12-14,17-19H,5-6,11,28H2,1-4H3,(H,32,37)(H,31,33,34,35)/t17-,18+,19-/m0/s1.
What are the key properties of cis-(1S,3R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[4-[(1-hydrazinyl-3-methylbut-2-enylidene)amino]-6-methylpyrimidin-2-yl]cyclopentane-1-carboxamide?
cis-(1S,3R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[4-[(1-hydrazinyl-3-methylbut-2-enylidene)amino]-6-methylpyrimidin-2-yl]cyclopentane-1-carboxamide has a molecular weight of 505.60 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[4-[(1-hydrazinyl-3-methylbut-2-enylidene)amino]-6-methylpyrimidin-2-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 134216897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).