(2S)-1-[3-(but-1-en-2-ylamino)prop-1-en-2-yl]-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]pyrrolidine-2-carboxamide

C18H29FN4O2 — CID 142833795

IUPAC(2S)-1-[3-(but-1-en-2-ylamino)prop-1-en-2-yl]-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]pyrrolidine-2-carboxamide
SMILESC=C(CC)NCC(=C)N1CCC[C@H]1C(=O)NC1(C(=O)NC)CC1CF
InChIInChI=1S/C18H29FN4O2/c1-5-12(2)21-11-13(3)23-8-6-7-15(23)16(24)22-18(17(25)20-4)9-14(18)10-19/h14-15,21H,2-3,5-11H2,1,4H3,(H,20,25)(H,22,24)/t14?,15-,18?/m0/s1
InChIKeyRIOAPAPQVYEHQY-CSLYMUCUSA-N
MW352.45 g/mol
LogP1.07
Rot. Bonds9

About (2S)-1-[3-(but-1-en-2-ylamino)prop-1-en-2-yl]-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]pyrrolidine-2-carboxamide

(2S)-1-[3-(but-1-en-2-ylamino)prop-1-en-2-yl]-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]pyrrolidine-2-carboxamide (PubChem CID 142833795) has the molecular formula C18H29FN4O2 and a molecular weight of 352.45 g/mol. Its IUPAC name is (2S)-1-[3-(but-1-en-2-ylamino)prop-1-en-2-yl]-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3-(but-1-en-2-ylamino)prop-1-en-2-yl]-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]pyrrolidine-2-carboxamide
PubChem CID142833795
Molecular FormulaC18H29FN4O2
Molecular Weight352.45 g/mol
Exact Mass352.23
IUPAC Name(2S)-1-[3-(but-1-en-2-ylamino)prop-1-en-2-yl]-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]pyrrolidine-2-carboxamide
SMILESC=C(CC)NCC(=C)N1CCC[C@H]1C(=O)NC1(C(=O)NC)CC1CF
InChIInChI=1S/C18H29FN4O2/c1-5-12(2)21-11-13(3)23-8-6-7-15(23)16(24)22-18(17(25)20-4)9-14(18)10-19/h14-15,21H,2-3,5-11H2,1,4H3,(H,20,25)(H,22,24)/t14?,15-,18?/m0/s1
InChIKeyRIOAPAPQVYEHQY-CSLYMUCUSA-N
XLogP1.07
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(but-1-en-2-ylamino)prop-1-en-2-yl]-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[3-(but-1-en-2-ylamino)prop-1-en-2-yl]-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]pyrrolidine-2-carboxamide (CID 142833795) is (2S)-1-[3-(but-1-en-2-ylamino)prop-1-en-2-yl]-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[3-(but-1-en-2-ylamino)prop-1-en-2-yl]-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[3-(but-1-en-2-ylamino)prop-1-en-2-yl]-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]pyrrolidine-2-carboxamide is C=C(CC)NCC(=C)N1CCC[C@H]1C(=O)NC1(C(=O)NC)CC1CF.
What is the InChIKey of (2S)-1-[3-(but-1-en-2-ylamino)prop-1-en-2-yl]-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]pyrrolidine-2-carboxamide?
The InChIKey is RIOAPAPQVYEHQY-CSLYMUCUSA-N. The full InChI is InChI=1S/C18H29FN4O2/c1-5-12(2)21-11-13(3)23-8-6-7-15(23)16(24)22-18(17(25)20-4)9-14(18)10-19/h14-15,21H,2-3,5-11H2,1,4H3,(H,20,25)(H,22,24)/t14?,15-,18?/m0/s1.
What are the key properties of (2S)-1-[3-(but-1-en-2-ylamino)prop-1-en-2-yl]-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]pyrrolidine-2-carboxamide?
(2S)-1-[3-(but-1-en-2-ylamino)prop-1-en-2-yl]-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]pyrrolidine-2-carboxamide has a molecular weight of 352.45 g/mol, XLogP of 1.07, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(but-1-en-2-ylamino)prop-1-en-2-yl]-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142833795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).