2-(3-chloro-2-fluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide

C19H20ClFN6O — CID 51001171

IUPAC2-(3-chloro-2-fluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESO=C(CNc1cccc(Cl)c1F)NC1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C19H20ClFN6O/c20-14-4-1-5-15(17(14)21)23-9-16(28)26-12-3-2-8-27(10-12)19-13-6-7-22-18(13)24-11-25-19/h1,4-7,11-12,23H,2-3,8-10H2,(H,26,28)(H,22,24,25)
InChIKeyZHEHNJAWYZYXOW-UHFFFAOYSA-N
MW402.86 g/mol
LogP2.95
Rot. Bonds5

About 2-(3-chloro-2-fluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide

2-(3-chloro-2-fluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (PubChem CID 51001171) has the molecular formula C19H20ClFN6O and a molecular weight of 402.86 g/mol. Its IUPAC name is 2-(3-chloro-2-fluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-2-fluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
PubChem CID51001171
Molecular FormulaC19H20ClFN6O
Molecular Weight402.86 g/mol
Exact Mass402.14
IUPAC Name2-(3-chloro-2-fluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESO=C(CNc1cccc(Cl)c1F)NC1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C19H20ClFN6O/c20-14-4-1-5-15(17(14)21)23-9-16(28)26-12-3-2-8-27(10-12)19-13-6-7-22-18(13)24-11-25-19/h1,4-7,11-12,23H,2-3,8-10H2,(H,26,28)(H,22,24,25)
InChIKeyZHEHNJAWYZYXOW-UHFFFAOYSA-N
XLogP2.95
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The IUPAC name of 2-(3-chloro-2-fluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (CID 51001171) is 2-(3-chloro-2-fluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.
What is the SMILES notation for 2-(3-chloro-2-fluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The canonical SMILES for 2-(3-chloro-2-fluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is O=C(CNc1cccc(Cl)c1F)NC1CCCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 2-(3-chloro-2-fluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The InChIKey is ZHEHNJAWYZYXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN6O/c20-14-4-1-5-15(17(14)21)23-9-16(28)26-12-3-2-8-27(10-12)19-13-6-7-22-18(13)24-11-25-19/h1,4-7,11-12,23H,2-3,8-10H2,(H,26,28)(H,22,24,25).
What are the key properties of 2-(3-chloro-2-fluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
2-(3-chloro-2-fluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide has a molecular weight of 402.86 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is sourced from PubChem (CID 51001171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).