4-(2-chloro-6-fluorobenzoyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide

C20H17ClFN5O3 — CID 134610371

IUPAC4-(2-chloro-6-fluorobenzoyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1cnc(N2CCOCC2)nc1)c1cc(C(=O)c2c(F)cccc2Cl)c[nH]1
InChIInChI=1S/C20H17ClFN5O3/c21-14-2-1-3-15(22)17(14)18(28)12-8-16(23-9-12)19(29)26-13-10-24-20(25-11-13)27-4-6-30-7-5-27/h1-3,8-11,23H,4-7H2,(H,26,29)
InChIKeyDNHHDAITCVBLKZ-UHFFFAOYSA-N
MW429.84 g/mol
LogP2.92
Rot. Bonds5

About 4-(2-chloro-6-fluorobenzoyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide

4-(2-chloro-6-fluorobenzoyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide (PubChem CID 134610371) has the molecular formula C20H17ClFN5O3 and a molecular weight of 429.84 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorobenzoyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-6-fluorobenzoyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide
PubChem CID134610371
Molecular FormulaC20H17ClFN5O3
Molecular Weight429.84 g/mol
Exact Mass429.10
IUPAC Name4-(2-chloro-6-fluorobenzoyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1cnc(N2CCOCC2)nc1)c1cc(C(=O)c2c(F)cccc2Cl)c[nH]1
InChIInChI=1S/C20H17ClFN5O3/c21-14-2-1-3-15(22)17(14)18(28)12-8-16(23-9-12)19(29)26-13-10-24-20(25-11-13)27-4-6-30-7-5-27/h1-3,8-11,23H,4-7H2,(H,26,29)
InChIKeyDNHHDAITCVBLKZ-UHFFFAOYSA-N
XLogP2.92
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.84
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrole-2-carbonyl]amino]pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 118959017
4-(2-chloro-6-fluorobenzoyl)-N-(2-methoxy-4-pyridinyl)-1H-pyrrole-2-carboxamide
CID 118959157
2-chloro-5-fluoro-N-(2-morpholin-4-ylpyrimidin-5-yl)benzamide
CID 53164826
2,6-difluoro-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53164645
4-(2,6-difluorobenzoyl)-N-pyridin-3-yl-1H-pyrrole-2-carboxamide
CID 118959104
4-(3,6-dichloro-2-fluorobenzoyl)-N-[6-(oxetan-3-yloxy)-3-pyridinyl]-1H-pyrrole-2-carboxamide
CID 118958994
4-chloro-N-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrole-2-carboxamide
CID 18145943
N-(2-morpholin-4-ylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 53164816
4-iodo-N-(2-morpholin-4-ylpyrimidin-5-yl)benzamide
CID 122299046
3-fluoro-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53014754
2-(2-chlorophenyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)acetamide
CID 53164803
2-iodo-N-(2-morpholin-4-ylpyrimidin-5-yl)benzamide
CID 122299045

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorobenzoyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(2-chloro-6-fluorobenzoyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide (CID 134610371) is 4-(2-chloro-6-fluorobenzoyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(2-chloro-6-fluorobenzoyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(2-chloro-6-fluorobenzoyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide is O=C(Nc1cnc(N2CCOCC2)nc1)c1cc(C(=O)c2c(F)cccc2Cl)c[nH]1.
What is the InChIKey of 4-(2-chloro-6-fluorobenzoyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is DNHHDAITCVBLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O3/c21-14-2-1-3-15(22)17(14)18(28)12-8-16(23-9-12)19(29)26-13-10-24-20(25-11-13)27-4-6-30-7-5-27/h1-3,8-11,23H,4-7H2,(H,26,29).
What are the key properties of 4-(2-chloro-6-fluorobenzoyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide?
4-(2-chloro-6-fluorobenzoyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 429.84 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorobenzoyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 134610371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).