N-[4-[(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]-2-methylidenebutanamide

C21H23ClN4O2 — CID 162690060

IUPACN-[4-[(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]-2-methylidenebutanamide
SMILESC=C(CC)C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ccc(Cl)cn3)C2)cc1
InChIInChI=1S/C21H23ClN4O2/c1-3-14(2)20(27)25-17-7-4-15(5-8-17)21(28)26-11-10-18(13-26)24-19-9-6-16(22)12-23-19/h4-9,12,18H,2-3,10-11,13H2,1H3,(H,23,24)(H,25,27)/t18-/m1/s1
InChIKeyDDLVJAVCHINLOV-GOSISDBHSA-N
MW398.89 g/mol
LogP3.97
Rot. Bonds6

About N-[4-[(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]-2-methylidenebutanamide

N-[4-[(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]-2-methylidenebutanamide (PubChem CID 162690060) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is N-[4-[(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]-2-methylidenebutanamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]-2-methylidenebutanamide
PubChem CID162690060
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC NameN-[4-[(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]-2-methylidenebutanamide
SMILESC=C(CC)C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ccc(Cl)cn3)C2)cc1
InChIInChI=1S/C21H23ClN4O2/c1-3-14(2)20(27)25-17-7-4-15(5-8-17)21(28)26-11-10-18(13-26)24-19-9-6-16(22)12-23-19/h4-9,12,18H,2-3,10-11,13H2,1H3,(H,23,24)(H,25,27)/t18-/m1/s1
InChIKeyDDLVJAVCHINLOV-GOSISDBHSA-N
XLogP3.97
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 152523570
(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylic acid
CID 175114110
N-[3-[(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]-2-cyanoacetamide
CID 162690055
N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-ynamide
CID 153314165
(E)-3-[6-[[(3S)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 87636752
2-methylidene-N-[4-[(3S)-3-(quinazolin-2-ylmethyl)pyrrolidine-1-carbonyl]phenyl]butanamide
CID 159441023
(E)-N-[4-[(3R)-3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 147643448
1-[3-[[5-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one
CID 133366494
2-[4-[[(3R)-1-(4-chlorobenzoyl)pyrrolidin-3-yl]amino]phenyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 87790481
N-(1-benzoylpiperidin-4-yl)-N'-(5-chloro-2-pyridinyl)oxamide
CID 142691795
N-[4-[3-[(5-chloro-4-ethoxypyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 153314257
N-[4-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidine-1-carbonyl]phenyl]ethenesulfonamide
CID 153314230

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]-2-methylidenebutanamide?
The IUPAC name of N-[4-[(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]-2-methylidenebutanamide (CID 162690060) is N-[4-[(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]-2-methylidenebutanamide.
What is the SMILES notation for N-[4-[(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]-2-methylidenebutanamide?
The canonical SMILES for N-[4-[(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]-2-methylidenebutanamide is C=C(CC)C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ccc(Cl)cn3)C2)cc1.
What is the InChIKey of N-[4-[(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]-2-methylidenebutanamide?
The InChIKey is DDLVJAVCHINLOV-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-3-14(2)20(27)25-17-7-4-15(5-8-17)21(28)26-11-10-18(13-26)24-19-9-6-16(22)12-23-19/h4-9,12,18H,2-3,10-11,13H2,1H3,(H,23,24)(H,25,27)/t18-/m1/s1.
What are the key properties of N-[4-[(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]-2-methylidenebutanamide?
N-[4-[(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]-2-methylidenebutanamide has a molecular weight of 398.89 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carbonyl]phenyl]-2-methylidenebutanamide is sourced from PubChem (CID 162690060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).