3-chloro-N-[3-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]amino]phenyl]benzamide

C22H19ClN4O2 — CID 127047506

IUPAC3-chloro-N-[3-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]amino]phenyl]benzamide
SMILESO=C(Nc1cccc(Nc2ccnc(NC(=O)C3CC3)c2)c1)c1cccc(Cl)c1
InChIInChI=1S/C22H19ClN4O2/c23-16-4-1-3-15(11-16)22(29)26-18-6-2-5-17(12-18)25-19-9-10-24-20(13-19)27-21(28)14-7-8-14/h1-6,9-14H,7-8H2,(H,26,29)(H2,24,25,27,28)
InChIKeyYFFLRXNHRUQGET-UHFFFAOYSA-N
MW406.87 g/mol
LogP5.08
Rot. Bonds6

About 3-chloro-N-[3-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]amino]phenyl]benzamide

3-chloro-N-[3-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]amino]phenyl]benzamide (PubChem CID 127047506) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is 3-chloro-N-[3-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]amino]phenyl]benzamide
PubChem CID127047506
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name3-chloro-N-[3-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]amino]phenyl]benzamide
SMILESO=C(Nc1cccc(Nc2ccnc(NC(=O)C3CC3)c2)c1)c1cccc(Cl)c1
InChIInChI=1S/C22H19ClN4O2/c23-16-4-1-3-15(11-16)22(29)26-18-6-2-5-17(12-18)25-19-9-10-24-20(13-19)27-21(28)14-7-8-14/h1-6,9-14H,7-8H2,(H,26,29)(H2,24,25,27,28)
InChIKeyYFFLRXNHRUQGET-UHFFFAOYSA-N
XLogP5.08
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.87
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]amino]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[3-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]amino]phenyl]benzamide (CID 127047506) is 3-chloro-N-[3-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]amino]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[3-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]amino]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[3-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]amino]phenyl]benzamide is O=C(Nc1cccc(Nc2ccnc(NC(=O)C3CC3)c2)c1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[3-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]amino]phenyl]benzamide?
The InChIKey is YFFLRXNHRUQGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c23-16-4-1-3-15(11-16)22(29)26-18-6-2-5-17(12-18)25-19-9-10-24-20(13-19)27-21(28)14-7-8-14/h1-6,9-14H,7-8H2,(H,26,29)(H2,24,25,27,28).
What are the key properties of 3-chloro-N-[3-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]amino]phenyl]benzamide?
3-chloro-N-[3-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]amino]phenyl]benzamide has a molecular weight of 406.87 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]amino]phenyl]benzamide is sourced from PubChem (CID 127047506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).