1-[2,4-dichloro-5-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]-3-phenylurea

C24H25Cl2N5O3 — CID 11397950

IUPAC1-[2,4-dichloro-5-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]-3-phenylurea
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(NC(=O)Nc3ccccc3)c(Cl)cc2Cl)N1
InChIInChI=1S/C24H25Cl2N5O3/c25-18-11-19(26)22(12-21(18)30-24(33)29-15-5-2-1-3-6-15)34-14-16-8-9-20(28-16)23(32)31-10-4-7-17(31)13-27/h1-3,5-6,11-12,16-17,20,28H,4,7-10,14H2,(H2,29,30,33)/t16-,17+,20+/m1/s1
InChIKeyQXJLUUNZAQVEDC-UWVAXJGDSA-N
MW502.40 g/mol
LogP4.65
Rot. Bonds6

About 1-[2,4-dichloro-5-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]-3-phenylurea

1-[2,4-dichloro-5-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]-3-phenylurea (PubChem CID 11397950) has the molecular formula C24H25Cl2N5O3 and a molecular weight of 502.40 g/mol. Its IUPAC name is 1-[2,4-dichloro-5-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2,4-dichloro-5-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]-3-phenylurea
PubChem CID11397950
Molecular FormulaC24H25Cl2N5O3
Molecular Weight502.40 g/mol
Exact Mass501.13
IUPAC Name1-[2,4-dichloro-5-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]-3-phenylurea
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(NC(=O)Nc3ccccc3)c(Cl)cc2Cl)N1
InChIInChI=1S/C24H25Cl2N5O3/c25-18-11-19(26)22(12-21(18)30-24(33)29-15-5-2-1-3-6-15)34-14-16-8-9-20(28-16)23(32)31-10-4-7-17(31)13-27/h1-3,5-6,11-12,16-17,20,28H,4,7-10,14H2,(H2,29,30,33)/t16-,17+,20+/m1/s1
InChIKeyQXJLUUNZAQVEDC-UWVAXJGDSA-N
XLogP4.65
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.40
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzamide
CID 69419072
(2S)-1-[(2S,5R)-5-[[5-(benzylamino)-2-chlorophenoxy]methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 69418394
1-[(2S,5R)-5-[(4-chloronaphthalen-1-yl)oxymethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 90992435
N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]methanesulfonamide
CID 69418388
1-[5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 18454667
(2S)-1-[(2S,5R)-5-[(2-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 11278425
(2S)-1-[(2R,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 69420166
5-(2-cyanopyrrolidine-1-carbonyl)-N-phenylpyrrolidine-2-carboxamide
CID 73033242
(2S)-1-[(2S,5R)-5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 11705711
1-[(2S,5R)-5-(quinolin-5-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 91433438
3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]benzenesulfonamide
CID 69420933
N-[4-cyano-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]sulfonylacetamide
CID 69421571

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dichloro-5-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]-3-phenylurea?
The IUPAC name of 1-[2,4-dichloro-5-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]-3-phenylurea (CID 11397950) is 1-[2,4-dichloro-5-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[2,4-dichloro-5-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]-3-phenylurea?
The canonical SMILES for 1-[2,4-dichloro-5-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]-3-phenylurea is N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cc(NC(=O)Nc3ccccc3)c(Cl)cc2Cl)N1.
What is the InChIKey of 1-[2,4-dichloro-5-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]-3-phenylurea?
The InChIKey is QXJLUUNZAQVEDC-UWVAXJGDSA-N. The full InChI is InChI=1S/C24H25Cl2N5O3/c25-18-11-19(26)22(12-21(18)30-24(33)29-15-5-2-1-3-6-15)34-14-16-8-9-20(28-16)23(32)31-10-4-7-17(31)13-27/h1-3,5-6,11-12,16-17,20,28H,4,7-10,14H2,(H2,29,30,33)/t16-,17+,20+/m1/s1.
What are the key properties of 1-[2,4-dichloro-5-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]-3-phenylurea?
1-[2,4-dichloro-5-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]-3-phenylurea has a molecular weight of 502.40 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dichloro-5-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]-3-phenylurea is sourced from PubChem (CID 11397950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).