4-chloro-1-methyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrrole-2-carboxamide

C16H18ClN3O2 — CID 135111451

IUPAC4-chloro-1-methyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrrole-2-carboxamide
SMILESCn1cc(Cl)cc1C(=O)N[C@@H]1COC[C@H]1Cc1ccncc1
InChIInChI=1S/C16H18ClN3O2/c1-20-8-13(17)7-15(20)16(21)19-14-10-22-9-12(14)6-11-2-4-18-5-3-11/h2-5,7-8,12,14H,6,9-10H2,1H3,(H,19,21)/t12-,14-/m1/s1
InChIKeyJNCRVAMLXVVMNT-TZMCWYRMSA-N
MW319.79 g/mol
LogP2.06
Rot. Bonds4

About 4-chloro-1-methyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrrole-2-carboxamide

4-chloro-1-methyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrrole-2-carboxamide (PubChem CID 135111451) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrrole-2-carboxamide
PubChem CID135111451
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name4-chloro-1-methyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrrole-2-carboxamide
SMILESCn1cc(Cl)cc1C(=O)N[C@@H]1COC[C@H]1Cc1ccncc1
InChIInChI=1S/C16H18ClN3O2/c1-20-8-13(17)7-15(20)16(21)19-14-10-22-9-12(14)6-11-2-4-18-5-3-11/h2-5,7-8,12,14H,6,9-10H2,1H3,(H,19,21)/t12-,14-/m1/s1
InChIKeyJNCRVAMLXVVMNT-TZMCWYRMSA-N
XLogP2.06
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 135106892
3,5-dimethoxy-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 134695838
1-methyl-5-oxo-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4H-1,2,4-triazole-3-carboxamide
CID 162637258
2-methoxy-5-methyl-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 134711078
3-chloro-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4-pyrrolidin-1-ylbenzamide
CID 135114938
1-(3,5-dimethylphenyl)-3-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]urea
CID 155919724
N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-2-(2,4,6-trimethylphenyl)acetamide
CID 135103473
2-(4-chlorophenyl)-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]quinoline-4-carboxamide
CID 135113691
2-oxo-N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-2-pyrrolidin-1-ylacetamide
CID 135094092
3,4-diethoxy-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 134705516
2-(4-propan-2-ylphenyl)-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]acetamide
CID 134709594
4-piperidin-1-yl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]benzamide
CID 135096933

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrrole-2-carboxamide (CID 135111451) is 4-chloro-1-methyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrrole-2-carboxamide is Cn1cc(Cl)cc1C(=O)N[C@@H]1COC[C@H]1Cc1ccncc1.
What is the InChIKey of 4-chloro-1-methyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrrole-2-carboxamide?
The InChIKey is JNCRVAMLXVVMNT-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-20-8-13(17)7-15(20)16(21)19-14-10-22-9-12(14)6-11-2-4-18-5-3-11/h2-5,7-8,12,14H,6,9-10H2,1H3,(H,19,21)/t12-,14-/m1/s1.
What are the key properties of 4-chloro-1-methyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrrole-2-carboxamide?
4-chloro-1-methyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrrole-2-carboxamide has a molecular weight of 319.79 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 135111451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).