2-(3-chloro-5-fluoroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide

C19H20ClFN6O — CID 124564697

IUPAC2-(3-chloro-5-fluoroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESO=C(CNc1cc(F)cc(Cl)c1)N[C@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C19H20ClFN6O/c20-12-6-13(21)8-15(7-12)23-9-17(28)26-14-2-1-5-27(10-14)19-16-3-4-22-18(16)24-11-25-19/h3-4,6-8,11,14,23H,1-2,5,9-10H2,(H,26,28)(H,22,24,25)/t14-/m0/s1
InChIKeyQHMPBBSODIOVBN-AWEZNQCLSA-N
MW402.86 g/mol
LogP2.95
Rot. Bonds5

About 2-(3-chloro-5-fluoroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide

2-(3-chloro-5-fluoroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (PubChem CID 124564697) has the molecular formula C19H20ClFN6O and a molecular weight of 402.86 g/mol. Its IUPAC name is 2-(3-chloro-5-fluoroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-5-fluoroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
PubChem CID124564697
Molecular FormulaC19H20ClFN6O
Molecular Weight402.86 g/mol
Exact Mass402.14
IUPAC Name2-(3-chloro-5-fluoroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESO=C(CNc1cc(F)cc(Cl)c1)N[C@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C19H20ClFN6O/c20-12-6-13(21)8-15(7-12)23-9-17(28)26-14-2-1-5-27(10-14)19-16-3-4-22-18(16)24-11-25-19/h3-4,6-8,11,14,23H,1-2,5,9-10H2,(H,26,28)(H,22,24,25)/t14-/m0/s1
InChIKeyQHMPBBSODIOVBN-AWEZNQCLSA-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-5-fluoroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The IUPAC name of 2-(3-chloro-5-fluoroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (CID 124564697) is 2-(3-chloro-5-fluoroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.
What is the SMILES notation for 2-(3-chloro-5-fluoroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The canonical SMILES for 2-(3-chloro-5-fluoroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is O=C(CNc1cc(F)cc(Cl)c1)N[C@H]1CCCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 2-(3-chloro-5-fluoroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The InChIKey is QHMPBBSODIOVBN-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20ClFN6O/c20-12-6-13(21)8-15(7-12)23-9-17(28)26-14-2-1-5-27(10-14)19-16-3-4-22-18(16)24-11-25-19/h3-4,6-8,11,14,23H,1-2,5,9-10H2,(H,26,28)(H,22,24,25)/t14-/m0/s1.
What are the key properties of 2-(3-chloro-5-fluoroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
2-(3-chloro-5-fluoroanilino)-N-[(3S)-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-5-fluoroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is sourced from PubChem (CID 124564697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).