(2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxamide

C18H25F2N7O2 — CID 118753278

IUPAC(2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxamide
SMILESNC(=O)N1C[C@@H](N2CCN(c3ncccn3)CC2)C[C@H]1C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C18H25F2N7O2/c19-18(20)2-5-26(12-18)15(28)14-10-13(11-27(14)16(21)29)24-6-8-25(9-7-24)17-22-3-1-4-23-17/h1,3-4,13-14H,2,5-12H2,(H2,21,29)/t13-,14-/m0/s1
InChIKeyINJVVUKKJYWKRZ-KBPBESRZSA-N
MW409.44 g/mol
LogP-0.01
Rot. Bonds3

About (2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxamide

(2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxamide (PubChem CID 118753278) has the molecular formula C18H25F2N7O2 and a molecular weight of 409.44 g/mol. Its IUPAC name is (2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxamide
PubChem CID118753278
Molecular FormulaC18H25F2N7O2
Molecular Weight409.44 g/mol
Exact Mass409.20
IUPAC Name(2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxamide
SMILESNC(=O)N1C[C@@H](N2CCN(c3ncccn3)CC2)C[C@H]1C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C18H25F2N7O2/c19-18(20)2-5-26(12-18)15(28)14-10-13(11-27(14)16(21)29)24-6-8-25(9-7-24)17-22-3-1-4-23-17/h1,3-4,13-14H,2,5-12H2,(H2,21,29)/t13-,14-/m0/s1
InChIKeyINJVVUKKJYWKRZ-KBPBESRZSA-N
XLogP-0.01
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxamide (CID 118753278) is (2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxamide is NC(=O)N1C[C@@H](N2CCN(c3ncccn3)CC2)C[C@H]1C(=O)N1CCC(F)(F)C1.
What is the InChIKey of (2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxamide?
The InChIKey is INJVVUKKJYWKRZ-KBPBESRZSA-N. The full InChI is InChI=1S/C18H25F2N7O2/c19-18(20)2-5-26(12-18)15(28)14-10-13(11-27(14)16(21)29)24-6-8-25(9-7-24)17-22-3-1-4-23-17/h1,3-4,13-14H,2,5-12H2,(H2,21,29)/t13-,14-/m0/s1.
What are the key properties of (2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxamide?
(2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxamide has a molecular weight of 409.44 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 118753278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).