N-[1-[2-(5-chloro-3-fluoro-2-pyridinyl)-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C18H18ClF3N6 — CID 118938539

IUPACN-[1-[2-(5-chloro-3-fluoro-2-pyridinyl)-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESFc1cc(Cl)cnc1C(F)(F)CN1CCC(Nc2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C18H18ClF3N6/c19-11-7-14(20)15(24-8-11)18(21,22)9-28-5-2-12(3-6-28)27-17-13-1-4-23-16(13)25-10-26-17/h1,4,7-8,10,12H,2-3,5-6,9H2,(H2,23,25,26,27)
InChIKeyNOUXJBRIPLEKKH-UHFFFAOYSA-N
MW410.83 g/mol
LogP3.81
Rot. Bonds5

About N-[1-[2-(5-chloro-3-fluoro-2-pyridinyl)-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[1-[2-(5-chloro-3-fluoro-2-pyridinyl)-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118938539) has the molecular formula C18H18ClF3N6 and a molecular weight of 410.83 g/mol. Its IUPAC name is N-[1-[2-(5-chloro-3-fluoro-2-pyridinyl)-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[2-(5-chloro-3-fluoro-2-pyridinyl)-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118938539
Molecular FormulaC18H18ClF3N6
Molecular Weight410.83 g/mol
Exact Mass410.12
IUPAC NameN-[1-[2-(5-chloro-3-fluoro-2-pyridinyl)-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESFc1cc(Cl)cnc1C(F)(F)CN1CCC(Nc2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C18H18ClF3N6/c19-11-7-14(20)15(24-8-11)18(21,22)9-28-5-2-12(3-6-28)27-17-13-1-4-23-16(13)25-10-26-17/h1,4,7-8,10,12H,2-3,5-6,9H2,(H2,23,25,26,27)
InChIKeyNOUXJBRIPLEKKH-UHFFFAOYSA-N
XLogP3.81
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(5-chloro-3-fluoro-2-pyridinyl)-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[1-[2-(5-chloro-3-fluoro-2-pyridinyl)-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118938539) is N-[1-[2-(5-chloro-3-fluoro-2-pyridinyl)-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-[2-(5-chloro-3-fluoro-2-pyridinyl)-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-[2-(5-chloro-3-fluoro-2-pyridinyl)-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Fc1cc(Cl)cnc1C(F)(F)CN1CCC(Nc2ncnc3[nH]ccc23)CC1.
What is the InChIKey of N-[1-[2-(5-chloro-3-fluoro-2-pyridinyl)-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is NOUXJBRIPLEKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N6/c19-11-7-14(20)15(24-8-11)18(21,22)9-28-5-2-12(3-6-28)27-17-13-1-4-23-16(13)25-10-26-17/h1,4,7-8,10,12H,2-3,5-6,9H2,(H2,23,25,26,27).
What are the key properties of N-[1-[2-(5-chloro-3-fluoro-2-pyridinyl)-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[1-[2-(5-chloro-3-fluoro-2-pyridinyl)-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 410.83 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(5-chloro-3-fluoro-2-pyridinyl)-2,2-difluoroethyl]piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118938539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).