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

C21H23ClFN7O — CID 67066715

IUPAC(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESO=C(N[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1)[C@H](Nc1cc(F)cc(Cl)c1)C1CC1
InChIInChI=1S/C21H23ClFN7O/c22-13-6-14(23)8-16(7-13)27-18(12-3-4-12)21(31)28-15-2-1-5-30(10-15)20-17-9-26-29-19(17)24-11-25-20/h6-9,11-12,15,18,27H,1-5,10H2,(H,28,31)(H,24,25,26,29)/t15-,18-/m1/s1
InChIKeyIVUHUFVVODTZOQ-CRAIPNDOSA-N
MW443.91 g/mol
LogP3.12
Rot. Bonds6

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

(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (PubChem CID 67066715) has the molecular formula C21H23ClFN7O and a molecular weight of 443.91 g/mol. Its IUPAC name is (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
PubChem CID67066715
Molecular FormulaC21H23ClFN7O
Molecular Weight443.91 g/mol
Exact Mass443.16
IUPAC Name(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
SMILESO=C(N[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1)[C@H](Nc1cc(F)cc(Cl)c1)C1CC1
InChIInChI=1S/C21H23ClFN7O/c22-13-6-14(23)8-16(7-13)27-18(12-3-4-12)21(31)28-15-2-1-5-30(10-15)20-17-9-26-29-19(17)24-11-25-20/h6-9,11-12,15,18,27H,1-5,10H2,(H,28,31)(H,24,25,26,29)/t15-,18-/m1/s1
InChIKeyIVUHUFVVODTZOQ-CRAIPNDOSA-N
XLogP3.12
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The IUPAC name of (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide (CID 67066715) is (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide.
What is the SMILES notation for (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The canonical SMILES for (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is O=C(N[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1)[C@H](Nc1cc(F)cc(Cl)c1)C1CC1.
What is the InChIKey of (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
The InChIKey is IVUHUFVVODTZOQ-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H23ClFN7O/c22-13-6-14(23)8-16(7-13)27-18(12-3-4-12)21(31)28-15-2-1-5-30(10-15)20-17-9-26-29-19(17)24-11-25-20/h6-9,11-12,15,18,27H,1-5,10H2,(H,28,31)(H,24,25,26,29)/t15-,18-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide?
(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide has a molecular weight of 443.91 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide is sourced from PubChem (CID 67066715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).