N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C28H29ClF3N5O5S — CID 68832270

IUPACN-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccsc1C(=O)Nc1ccc(Cl)cn1)c1ccc(N2CCCC2)cc1OC1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28ClN5O3S.C2HF3O2/c27-17-3-6-23(29-16-17)31-26(34)24-21(9-14-36-24)30-25(33)20-5-4-18(32-12-1-2-13-32)15-22(20)35-19-7-10-28-11-8-19;3-2(4,5)1(6)7/h3-6,9,14-16,19,28H,1-2,7-8,10-13H2,(H,30,33)(H,29,31,34);(H,6,7)
InChIKeyIGNOOISJZSHSHS-UHFFFAOYSA-N
MW640.08 g/mol
LogP5.67
Rot. Bonds7

About N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68832270) has the molecular formula C28H29ClF3N5O5S and a molecular weight of 640.08 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID68832270
Molecular FormulaC28H29ClF3N5O5S
Molecular Weight640.08 g/mol
Exact Mass639.15
IUPAC NameN-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccsc1C(=O)Nc1ccc(Cl)cn1)c1ccc(N2CCCC2)cc1OC1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28ClN5O3S.C2HF3O2/c27-17-3-6-23(29-16-17)31-26(34)24-21(9-14-36-24)30-25(33)20-5-4-18(32-12-1-2-13-32)15-22(20)35-19-7-10-28-11-8-19;3-2(4,5)1(6)7/h3-6,9,14-16,19,28H,1-2,7-8,10-13H2,(H,30,33)(H,29,31,34);(H,6,7)
InChIKeyIGNOOISJZSHSHS-UHFFFAOYSA-N
XLogP5.67
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.08
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

N-(5-chloro-2-pyridinyl)-3-[(4-methylsulfanyl-2-piperidin-4-yloxybenzoyl)amino]pyridine-2-carboxamide
CID 11620252
N-[2-[(3,5-dichloro-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-4-fluorophenyl]-2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzamide
CID 87488132
4-tert-butyl-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(4R)-3,3-dimethylpiperidin-4-yl]oxybenzamide;2,2,2-trifluoroacetic acid
CID 159299254
N-(5-chloro-2-piperidin-4-yloxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 66664971
3-[[2-[(3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-4-pyrrolidin-1-ylbenzoyl]amino]thiophene-2-carboxylic acid
CID 70333629
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(1,4-diazepan-1-yl)benzoyl]amino]benzamide
CID 21075332
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(1,4-diazepan-1-yl)pyrimidine-2-carboxamide
CID 10183642
tert-butyl 4-[2-[[2-(hydroperoxymethyl)thiophen-3-yl]carbamoyl]-5-pyrrolidin-1-ylphenoxy]piperidine-1-carboxylate
CID 89198653
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-(piperidin-3-ylmethoxy)-4-propan-2-ylbenzamide;2,2,2-trifluoroacetic acid
CID 68570681
4-(2-aminoethyl)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-2-piperidin-3-yloxybenzamide
CID 69351524
tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-5-phenylmethoxyphenoxy]piperidine-1-carboxylate
CID 68532666
3-[[4-[acetyl(methyl)amino]cyclohexanecarbonyl]amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide
CID 58772723

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 68832270) is N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccsc1C(=O)Nc1ccc(Cl)cn1)c1ccc(N2CCCC2)cc1OC1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IGNOOISJZSHSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O3S.C2HF3O2/c27-17-3-6-23(29-16-17)31-26(34)24-21(9-14-36-24)30-25(33)20-5-4-18(32-12-1-2-13-32)15-22(20)35-19-7-10-28-11-8-19;3-2(4,5)1(6)7/h3-6,9,14-16,19,28H,1-2,7-8,10-13H2,(H,30,33)(H,29,31,34);(H,6,7).
What are the key properties of N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 640.08 g/mol, XLogP of 5.67, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-3-[(2-piperidin-4-yloxy-4-pyrrolidin-1-ylbenzoyl)amino]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68832270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).