benzene-1,3-dicarboxylic acid;N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide

C19H19N5O5 — CID 174792429

IUPACbenzene-1,3-dicarboxylic acid;N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ncnc2[nH]ccc12)C1CCNC1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C11H13N5O.C8H6O4/c17-11(7-1-3-12-5-7)16-10-8-2-4-13-9(8)14-6-15-10;9-7(10)5-2-1-3-6(4-5)8(11)12/h2,4,6-7,12H,1,3,5H2,(H2,13,14,15,16,17);1-4H,(H,9,10)(H,11,12)
InChIKeyAGUOWYMCBGSZHY-UHFFFAOYSA-N
MW397.39 g/mol
LogP1.59
Rot. Bonds4

About benzene-1,3-dicarboxylic acid;N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide

benzene-1,3-dicarboxylic acid;N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide (PubChem CID 174792429) has the molecular formula C19H19N5O5 and a molecular weight of 397.39 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
PubChem CID174792429
Molecular FormulaC19H19N5O5
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Namebenzene-1,3-dicarboxylic acid;N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1ncnc2[nH]ccc12)C1CCNC1.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C11H13N5O.C8H6O4/c17-11(7-1-3-12-5-7)16-10-8-2-4-13-9(8)14-6-15-10;9-7(10)5-2-1-3-6(4-5)8(11)12/h2,4,6-7,12H,1,3,5H2,(H2,13,14,15,16,17);1-4H,(H,9,10)(H,11,12)
InChIKeyAGUOWYMCBGSZHY-UHFFFAOYSA-N
XLogP1.59
TPSA157.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

3-(pyrrolidine-3-carbonyl)benzoic acid
CID 105473765
N-piperidin-3-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-2,3-dihydrothiophene-2-carboxamide
CID 70795716
N-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 87187786
3-fluoro-4-(pyrrolidine-3-carbonylamino)benzoic acid
CID 63188319
N-[3-(piperidine-1-carbonyl)phenyl]pyrrolidine-3-carboxamide
CID 119740159
3,5-dichloro-4-(pyrrolidine-3-carbonylamino)benzoic acid
CID 82830786
N-piperidin-3-yl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxamide
CID 50923995
N-(3-hydroxyphenyl)pyrrolidine-3-carboxamide
CID 63006855
(3R)-N-(3-hydroxyphenyl)pyrrolidine-3-carboxamide
CID 94916708
3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid
CID 118116183
4-hydroxy-3-[[(3R)-piperidine-3-carbonyl]amino]benzoic acid
CID 107265228
N-[3-(dimethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 55148926

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of benzene-1,3-dicarboxylic acid;N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide (CID 174792429) is benzene-1,3-dicarboxylic acid;N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for benzene-1,3-dicarboxylic acid;N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide is O=C(Nc1ncnc2[nH]ccc12)C1CCNC1.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is AGUOWYMCBGSZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O.C8H6O4/c17-11(7-1-3-12-5-7)16-10-8-2-4-13-9(8)14-6-15-10;9-7(10)5-2-1-3-6(4-5)8(11)12/h2,4,6-7,12H,1,3,5H2,(H2,13,14,15,16,17);1-4H,(H,9,10)(H,11,12).
What are the key properties of benzene-1,3-dicarboxylic acid;N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide?
benzene-1,3-dicarboxylic acid;N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 397.39 g/mol, XLogP of 1.59, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 174792429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).