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

C22H24ClFN6O — CID 140673524

IUPAC2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESNC(=O)C(Nc1cc(F)cc(Cl)c1)(C1CC1)[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C22H24ClFN6O/c23-15-8-16(24)10-17(9-15)29-22(21(25)31,13-3-4-13)14-2-1-7-30(11-14)20-18-5-6-26-19(18)27-12-28-20/h5-6,8-10,12-14,29H,1-4,7,11H2,(H2,25,31)(H,26,27,28)/t14-,22?/m1/s1
InChIKeyQXZYNSLGYDFVTH-HNNQXCQYSA-N
MW442.93 g/mol
LogP3.71
Rot. Bonds6

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

2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (PubChem CID 140673524) has the molecular formula C22H24ClFN6O and a molecular weight of 442.93 g/mol. Its IUPAC name is 2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
PubChem CID140673524
Molecular FormulaC22H24ClFN6O
Molecular Weight442.93 g/mol
Exact Mass442.17
IUPAC Name2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESNC(=O)C(Nc1cc(F)cc(Cl)c1)(C1CC1)[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C22H24ClFN6O/c23-15-8-16(24)10-17(9-15)29-22(21(25)31,13-3-4-13)14-2-1-7-30(11-14)20-18-5-6-26-19(18)27-12-28-20/h5-6,8-10,12-14,29H,1-4,7,11H2,(H2,25,31)(H,26,27,28)/t14-,22?/m1/s1
InChIKeyQXZYNSLGYDFVTH-HNNQXCQYSA-N
XLogP3.71
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chloro-5-fluoroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 124564697
(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 67969330
1-(3,5-dichloroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 148848863
2-anilino-3-methyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]butanamide
CID 140673514
2-(3,5-difluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 51001507
1-(4-chloroanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 158841038
2-(5-chloro-2-fluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 51001249
3-(3,5-dichloroanilino)-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrrolidin-2-one
CID 67034048
(1R)-1-(3-chloroanilino)-1-cyclopropyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 153166615
2-(3-chloro-5-fluoroanilino)-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 118906701
1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(2,4,5-trifluoroanilino)propan-2-one
CID 157444096
1-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 160507503

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The IUPAC name of 2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (CID 140673524) is 2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.
What is the SMILES notation for 2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The canonical SMILES for 2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is NC(=O)C(Nc1cc(F)cc(Cl)c1)(C1CC1)[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The InChIKey is QXZYNSLGYDFVTH-HNNQXCQYSA-N. The full InChI is InChI=1S/C22H24ClFN6O/c23-15-8-16(24)10-17(9-15)29-22(21(25)31,13-3-4-13)14-2-1-7-30(11-14)20-18-5-6-26-19(18)27-12-28-20/h5-6,8-10,12-14,29H,1-4,7,11H2,(H2,25,31)(H,26,27,28)/t14-,22?/m1/s1.
What are the key properties of 2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide has a molecular weight of 442.93 g/mol, XLogP of 3.71, 6 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)-2-cyclopropyl-2-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is sourced from PubChem (CID 140673524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).