1-[3-[5-[2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl]-1-morpholin-4-ylurea

C31H31N7O4S — CID 70155037

IUPAC1-[3-[5-[2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl]-1-morpholin-4-ylurea
SMILESNC(=O)N(c1cccc2c1C(=O)c1c-2n[nH]c1-c1ccc(C(=O)N2CCCC2[C@@H](N)c2ccccc2)s1)N1CCOCC1
InChIInChI=1S/C31H31N7O4S/c32-26(18-6-2-1-3-7-18)21-10-5-13-37(21)30(40)23-12-11-22(43-23)28-25-27(34-35-28)19-8-4-9-20(24(19)29(25)39)38(31(33)41)36-14-16-42-17-15-36/h1-4,6-9,11-12,21,26H,5,10,13-17,32H2,(H2,33,41)(H,34,35)/t21?,26-/m0/s1
InChIKeyNOJOAKXLXJKTOY-UQTORGHUSA-N
MW597.70 g/mol
LogP3.79
Rot. Bonds6

About 1-[3-[5-[2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl]-1-morpholin-4-ylurea

1-[3-[5-[2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl]-1-morpholin-4-ylurea (PubChem CID 70155037) has the molecular formula C31H31N7O4S and a molecular weight of 597.70 g/mol. Its IUPAC name is 1-[3-[5-[2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl]-1-morpholin-4-ylurea.

Molecular Properties

Compound Name1-[3-[5-[2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl]-1-morpholin-4-ylurea
PubChem CID70155037
Molecular FormulaC31H31N7O4S
Molecular Weight597.70 g/mol
Exact Mass597.22
IUPAC Name1-[3-[5-[2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl]-1-morpholin-4-ylurea
SMILESNC(=O)N(c1cccc2c1C(=O)c1c-2n[nH]c1-c1ccc(C(=O)N2CCCC2[C@@H](N)c2ccccc2)s1)N1CCOCC1
InChIInChI=1S/C31H31N7O4S/c32-26(18-6-2-1-3-7-18)21-10-5-13-37(21)30(40)23-12-11-22(43-23)28-25-27(34-35-28)19-8-4-9-20(24(19)29(25)39)38(31(33)41)36-14-16-42-17-15-36/h1-4,6-9,11-12,21,26H,5,10,13-17,32H2,(H2,33,41)(H,34,35)/t21?,26-/m0/s1
InChIKeyNOJOAKXLXJKTOY-UQTORGHUSA-N
XLogP3.79
TPSA150.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.70
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl]-1-morpholin-4-ylurea?
The IUPAC name of 1-[3-[5-[2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl]-1-morpholin-4-ylurea (CID 70155037) is 1-[3-[5-[2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl]-1-morpholin-4-ylurea.
What is the SMILES notation for 1-[3-[5-[2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl]-1-morpholin-4-ylurea?
The canonical SMILES for 1-[3-[5-[2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl]-1-morpholin-4-ylurea is NC(=O)N(c1cccc2c1C(=O)c1c-2n[nH]c1-c1ccc(C(=O)N2CCCC2[C@@H](N)c2ccccc2)s1)N1CCOCC1.
What is the InChIKey of 1-[3-[5-[2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl]-1-morpholin-4-ylurea?
The InChIKey is NOJOAKXLXJKTOY-UQTORGHUSA-N. The full InChI is InChI=1S/C31H31N7O4S/c32-26(18-6-2-1-3-7-18)21-10-5-13-37(21)30(40)23-12-11-22(43-23)28-25-27(34-35-28)19-8-4-9-20(24(19)29(25)39)38(31(33)41)36-14-16-42-17-15-36/h1-4,6-9,11-12,21,26H,5,10,13-17,32H2,(H2,33,41)(H,34,35)/t21?,26-/m0/s1.
What are the key properties of 1-[3-[5-[2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl]-1-morpholin-4-ylurea?
1-[3-[5-[2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl]-1-morpholin-4-ylurea has a molecular weight of 597.70 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carbonyl]thiophen-2-yl]-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl]-1-morpholin-4-ylurea is sourced from PubChem (CID 70155037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).