(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide

C22H27ClFN5O2 — CID 153269921

IUPAC(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1nc(N)ccc1CNC(=O)[C@H](C)NC(=O)[C@H]1C[C@H](Cc2ccc(F)c(Cl)c2)CN1
InChIInChI=1S/C22H27ClFN5O2/c1-12-16(4-6-20(25)28-12)11-27-21(30)13(2)29-22(31)19-9-15(10-26-19)7-14-3-5-18(24)17(23)8-14/h3-6,8,13,15,19,26H,7,9-11H2,1-2H3,(H2,25,28)(H,27,30)(H,29,31)/t13-,15-,19+/m0/s1
InChIKeyWWXRENBNJXHVKM-ZUEVXXBESA-N
MW447.94 g/mol
LogP2.11
Rot. Bonds7

About (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide

(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 153269921) has the molecular formula C22H27ClFN5O2 and a molecular weight of 447.94 g/mol. Its IUPAC name is (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID153269921
Molecular FormulaC22H27ClFN5O2
Molecular Weight447.94 g/mol
Exact Mass447.18
IUPAC Name(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCc1nc(N)ccc1CNC(=O)[C@H](C)NC(=O)[C@H]1C[C@H](Cc2ccc(F)c(Cl)c2)CN1
InChIInChI=1S/C22H27ClFN5O2/c1-12-16(4-6-20(25)28-12)11-27-21(30)13(2)29-22(31)19-9-15(10-26-19)7-14-3-5-18(24)17(23)8-14/h3-6,8,13,15,19,26H,7,9-11H2,1-2H3,(H2,25,28)(H,27,30)(H,29,31)/t13-,15-,19+/m0/s1
InChIKeyWWXRENBNJXHVKM-ZUEVXXBESA-N
XLogP2.11
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide (CID 153269921) is (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide is Cc1nc(N)ccc1CNC(=O)[C@H](C)NC(=O)[C@H]1C[C@H](Cc2ccc(F)c(Cl)c2)CN1.
What is the InChIKey of (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is WWXRENBNJXHVKM-ZUEVXXBESA-N. The full InChI is InChI=1S/C22H27ClFN5O2/c1-12-16(4-6-20(25)28-12)11-27-21(30)13(2)29-22(31)19-9-15(10-26-19)7-14-3-5-18(24)17(23)8-14/h3-6,8,13,15,19,26H,7,9-11H2,1-2H3,(H2,25,28)(H,27,30)(H,29,31)/t13-,15-,19+/m0/s1.
What are the key properties of (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
(2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 447.94 g/mol, XLogP of 2.11, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 153269921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).