N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C22H26ClF2N5O2 — CID 86303366

IUPACN-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CCC(F)(F)C4)c3Cl)C2)cc1
InChIInChI=1S/C22H26ClF2N5O2/c1-14(28-15(2)31)16-3-5-17(6-4-16)32-18-7-9-29(11-18)20-19(23)21(27-13-26-20)30-10-8-22(24,25)12-30/h3-6,13-14,18H,7-12H2,1-2H3,(H,28,31)/t14-,18+/m0/s1
InChIKeyKCTQELXRLJPOIB-KBXCAEBGSA-N
MW465.93 g/mol
LogP3.83
Rot. Bonds6

About N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 86303366) has the molecular formula C22H26ClF2N5O2 and a molecular weight of 465.93 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID86303366
Molecular FormulaC22H26ClF2N5O2
Molecular Weight465.93 g/mol
Exact Mass465.17
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CCC(F)(F)C4)c3Cl)C2)cc1
InChIInChI=1S/C22H26ClF2N5O2/c1-14(28-15(2)31)16-3-5-17(6-4-16)32-18-7-9-29(11-18)20-19(23)21(27-13-26-20)30-10-8-22(24,25)12-30/h3-6,13-14,18H,7-12H2,1-2H3,(H,28,31)/t14-,18+/m0/s1
InChIKeyKCTQELXRLJPOIB-KBXCAEBGSA-N
XLogP3.83
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.93
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 86303366) is N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CCC(F)(F)C4)c3Cl)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is KCTQELXRLJPOIB-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H26ClF2N5O2/c1-14(28-15(2)31)16-3-5-17(6-4-16)32-18-7-9-29(11-18)20-19(23)21(27-13-26-20)30-10-8-22(24,25)12-30/h3-6,13-14,18H,7-12H2,1-2H3,(H,28,31)/t14-,18+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 465.93 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 86303366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).