N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methylthiophene-3-carboxamide

C16H19FN4OS — CID 128994040

IUPACN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methylthiophene-3-carboxamide
SMILESCc1cscc1C(=O)NC[C@@H]1C[C@H](F)CN1Cc1cncnc1
InChIInChI=1S/C16H19FN4OS/c1-11-8-23-9-15(11)16(22)20-5-14-2-13(17)7-21(14)6-12-3-18-10-19-4-12/h3-4,8-10,13-14H,2,5-7H2,1H3,(H,20,22)/t13-,14-/m0/s1
InChIKeyHURSSXATDNFDSH-KBPBESRZSA-N
MW334.42 g/mol
LogP2.19
Rot. Bonds5

About N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methylthiophene-3-carboxamide

N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methylthiophene-3-carboxamide (PubChem CID 128994040) has the molecular formula C16H19FN4OS and a molecular weight of 334.42 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methylthiophene-3-carboxamide
PubChem CID128994040
Molecular FormulaC16H19FN4OS
Molecular Weight334.42 g/mol
Exact Mass334.13
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methylthiophene-3-carboxamide
SMILESCc1cscc1C(=O)NC[C@@H]1C[C@H](F)CN1Cc1cncnc1
InChIInChI=1S/C16H19FN4OS/c1-11-8-23-9-15(11)16(22)20-5-14-2-13(17)7-21(14)6-12-3-18-10-19-4-12/h3-4,8-10,13-14H,2,5-7H2,1H3,(H,20,22)/t13-,14-/m0/s1
InChIKeyHURSSXATDNFDSH-KBPBESRZSA-N
XLogP2.19
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methylthiophene-3-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methylthiophene-3-carboxamide (CID 128994040) is N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methylthiophene-3-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methylthiophene-3-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methylthiophene-3-carboxamide is Cc1cscc1C(=O)NC[C@@H]1C[C@H](F)CN1Cc1cncnc1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methylthiophene-3-carboxamide?
The InChIKey is HURSSXATDNFDSH-KBPBESRZSA-N. The full InChI is InChI=1S/C16H19FN4OS/c1-11-8-23-9-15(11)16(22)20-5-14-2-13(17)7-21(14)6-12-3-18-10-19-4-12/h3-4,8-10,13-14H,2,5-7H2,1H3,(H,20,22)/t13-,14-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methylthiophene-3-carboxamide?
N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methylthiophene-3-carboxamide has a molecular weight of 334.42 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl]-4-methylthiophene-3-carboxamide is sourced from PubChem (CID 128994040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).