cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N,N-dimethylcyclopentane-1-carboxamide

C25H27ClFN5O — CID 58127273

IUPACcis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N,N-dimethylcyclopentane-1-carboxamide
SMILESCN(C)C(=O)[C@H]1CC[C@@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1
InChIInChI=1S/C25H27ClFN5O/c1-32(2)25(33)17-9-10-19(12-17)30-24-13-20(21(26)15-29-24)22-7-4-8-23(31-22)28-14-16-5-3-6-18(27)11-16/h3-8,11,13,15,17,19H,9-10,12,14H2,1-2H3,(H,28,31)(H,29,30)/t17-,19+/m0/s1
InChIKeyBMPBLNCNGMFFDN-PKOBYXMFSA-N
MW467.98 g/mol
LogP5.22
Rot. Bonds7

About cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N,N-dimethylcyclopentane-1-carboxamide

cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N,N-dimethylcyclopentane-1-carboxamide (PubChem CID 58127273) has the molecular formula C25H27ClFN5O and a molecular weight of 467.98 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N,N-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N,N-dimethylcyclopentane-1-carboxamide
PubChem CID58127273
Molecular FormulaC25H27ClFN5O
Molecular Weight467.98 g/mol
Exact Mass467.19
IUPAC Namecis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N,N-dimethylcyclopentane-1-carboxamide
SMILESCN(C)C(=O)[C@H]1CC[C@@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1
InChIInChI=1S/C25H27ClFN5O/c1-32(2)25(33)17-9-10-19(12-17)30-24-13-20(21(26)15-29-24)22-7-4-8-23(31-22)28-14-16-5-3-6-18(27)11-16/h3-8,11,13,15,17,19H,9-10,12,14H2,1-2H3,(H,28,31)(H,29,30)/t17-,19+/m0/s1
InChIKeyBMPBLNCNGMFFDN-PKOBYXMFSA-N
XLogP5.22
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.98
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N,N-dimethylcyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N,N-dimethylcyclopentane-1-carboxamide (CID 58127273) is cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N,N-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N,N-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N,N-dimethylcyclopentane-1-carboxamide is CN(C)C(=O)[C@H]1CC[C@@H](Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)C1.
What is the InChIKey of cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N,N-dimethylcyclopentane-1-carboxamide?
The InChIKey is BMPBLNCNGMFFDN-PKOBYXMFSA-N. The full InChI is InChI=1S/C25H27ClFN5O/c1-32(2)25(33)17-9-10-19(12-17)30-24-13-20(21(26)15-29-24)22-7-4-8-23(31-22)28-14-16-5-3-6-18(27)11-16/h3-8,11,13,15,17,19H,9-10,12,14H2,1-2H3,(H,28,31)(H,29,30)/t17-,19+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N,N-dimethylcyclopentane-1-carboxamide?
cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N,N-dimethylcyclopentane-1-carboxamide has a molecular weight of 467.98 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]-N,N-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 58127273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).