N-[4-carbamoyl-2-(2-methylmorpholin-4-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide

C18H20Cl2N4O3 — CID 169426047

IUPACN-[4-carbamoyl-2-(2-methylmorpholin-4-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2N2CCOC(C)C2)c(Cl)c1Cl
InChIInChI=1S/C18H20Cl2N4O3/c1-9-8-24(5-6-27-9)13-7-11(17(21)25)3-4-12(13)23-18(26)16-15(20)14(19)10(2)22-16/h3-4,7,9,22H,5-6,8H2,1-2H3,(H2,21,25)(H,23,26)
InChIKeyYNLBRYHGQNTVQG-UHFFFAOYSA-N
MW411.29 g/mol
LogP3.21
Rot. Bonds4

About N-[4-carbamoyl-2-(2-methylmorpholin-4-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide

N-[4-carbamoyl-2-(2-methylmorpholin-4-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 169426047) has the molecular formula C18H20Cl2N4O3 and a molecular weight of 411.29 g/mol. Its IUPAC name is N-[4-carbamoyl-2-(2-methylmorpholin-4-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-carbamoyl-2-(2-methylmorpholin-4-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
PubChem CID169426047
Molecular FormulaC18H20Cl2N4O3
Molecular Weight411.29 g/mol
Exact Mass410.09
IUPAC NameN-[4-carbamoyl-2-(2-methylmorpholin-4-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2N2CCOC(C)C2)c(Cl)c1Cl
InChIInChI=1S/C18H20Cl2N4O3/c1-9-8-24(5-6-27-9)13-7-11(17(21)25)3-4-12(13)23-18(26)16-15(20)14(19)10(2)22-16/h3-4,7,9,22H,5-6,8H2,1-2H3,(H2,21,25)(H,23,26)
InChIKeyYNLBRYHGQNTVQG-UHFFFAOYSA-N
XLogP3.21
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-morpholin-4-ylbenzoate
CID 164529974
2-[[3-[(3S)-3-(chloroamino)pyrrolidin-1-yl]-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid
CID 164530097
4-amino-N-ethyl-3-(2-methylmorpholin-4-yl)benzamide
CID 63360895
3-amino-N-methyl-4-(2-methylmorpholin-4-yl)benzamide
CID 82989034
N-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 172854133
N-[2-(4-aminopiperidin-1-yl)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
CID 164529901
4-chloro-2-(2-methylmorpholin-4-yl)aniline
CID 115468437
3-chloro-4-(3-methylpiperazin-1-yl)benzamide
CID 65449432
3,4-dichloro-5-methyl-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-piperazin-4-ium-1-ylphenyl]-1H-pyrrole-2-carboxamide chloride
CID 164529964
3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide
CID 63088961
3-chloro-4-(3,5-dimethylpiperazin-1-yl)benzamide
CID 63873145
5-chloro-2-(2-methylmorpholin-4-yl)aniline
CID 16772686

Frequently Asked Questions

What is the IUPAC name of N-[4-carbamoyl-2-(2-methylmorpholin-4-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[4-carbamoyl-2-(2-methylmorpholin-4-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide (CID 169426047) is N-[4-carbamoyl-2-(2-methylmorpholin-4-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-carbamoyl-2-(2-methylmorpholin-4-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[4-carbamoyl-2-(2-methylmorpholin-4-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2N2CCOC(C)C2)c(Cl)c1Cl.
What is the InChIKey of N-[4-carbamoyl-2-(2-methylmorpholin-4-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is YNLBRYHGQNTVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4O3/c1-9-8-24(5-6-27-9)13-7-11(17(21)25)3-4-12(13)23-18(26)16-15(20)14(19)10(2)22-16/h3-4,7,9,22H,5-6,8H2,1-2H3,(H2,21,25)(H,23,26).
What are the key properties of N-[4-carbamoyl-2-(2-methylmorpholin-4-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide?
N-[4-carbamoyl-2-(2-methylmorpholin-4-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 411.29 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-carbamoyl-2-(2-methylmorpholin-4-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 169426047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).