2-[4-[3-(4-fluoro-1-methylindol-3-yl)propyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide

C27H34FN5O3 — CID 58296405

IUPAC2-[4-[3-(4-fluoro-1-methylindol-3-yl)propyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
SMILESCn1cc(CCCC2CCN(c3ncc(C(=O)NOC4CCCCO4)cn3)CC2)c2c(F)cccc21
InChIInChI=1S/C27H34FN5O3/c1-32-18-20(25-22(28)8-5-9-23(25)32)7-4-6-19-11-13-33(14-12-19)27-29-16-21(17-30-27)26(34)31-36-24-10-2-3-15-35-24/h5,8-9,16-19,24H,2-4,6-7,10-15H2,1H3,(H,31,34)
InChIKeyRNOMJQSCOLQOHB-UHFFFAOYSA-N
MW495.60 g/mol
LogP4.53
Rot. Bonds8

About 2-[4-[3-(4-fluoro-1-methylindol-3-yl)propyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide

2-[4-[3-(4-fluoro-1-methylindol-3-yl)propyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide (PubChem CID 58296405) has the molecular formula C27H34FN5O3 and a molecular weight of 495.60 g/mol. Its IUPAC name is 2-[4-[3-(4-fluoro-1-methylindol-3-yl)propyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[3-(4-fluoro-1-methylindol-3-yl)propyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
PubChem CID58296405
Molecular FormulaC27H34FN5O3
Molecular Weight495.60 g/mol
Exact Mass495.26
IUPAC Name2-[4-[3-(4-fluoro-1-methylindol-3-yl)propyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide
SMILESCn1cc(CCCC2CCN(c3ncc(C(=O)NOC4CCCCO4)cn3)CC2)c2c(F)cccc21
InChIInChI=1S/C27H34FN5O3/c1-32-18-20(25-22(28)8-5-9-23(25)32)7-4-6-19-11-13-33(14-12-19)27-29-16-21(17-30-27)26(34)31-36-24-10-2-3-15-35-24/h5,8-9,16-19,24H,2-4,6-7,10-15H2,1H3,(H,31,34)
InChIKeyRNOMJQSCOLQOHB-UHFFFAOYSA-N
XLogP4.53
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Quisinostat
CID 11538455
Quisinostat Hydrochloride
CID 25067557
N-[2-(2-methylindol-1-yl)ethyl]-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 90680585
N-hydroxy-2-[2-(quinolin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-5-carboxamide;hydrochloride
CID 162647740
N-hydroxy-2-[2-[(1-methylindol-3-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]pyrimidine-5-carboxamide;hydrochloride
CID 162666011
2-[4-[[(4-fluoro-1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 11502482
2-[4-[[(7-fluoro-1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 11589660
2-(7-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-hydroxypyrimidine-5-carboxamide
CID 11996036
2-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-hydroxypyrimidine-5-carboxamide
CID 11996037
2-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-hydroxypyrimidine-5-carboxamide
CID 11996482
2-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-N-hydroxypyrimidine-5-carboxamide
CID 11996636
2-[8-(4-fluorophenyl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-N-hydroxypyrimidine-5-carboxamide
CID 11997691

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-fluoro-1-methylindol-3-yl)propyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[3-(4-fluoro-1-methylindol-3-yl)propyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide (CID 58296405) is 2-[4-[3-(4-fluoro-1-methylindol-3-yl)propyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[3-(4-fluoro-1-methylindol-3-yl)propyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[3-(4-fluoro-1-methylindol-3-yl)propyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide is Cn1cc(CCCC2CCN(c3ncc(C(=O)NOC4CCCCO4)cn3)CC2)c2c(F)cccc21.
What is the InChIKey of 2-[4-[3-(4-fluoro-1-methylindol-3-yl)propyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
The InChIKey is RNOMJQSCOLQOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O3/c1-32-18-20(25-22(28)8-5-9-23(25)32)7-4-6-19-11-13-33(14-12-19)27-29-16-21(17-30-27)26(34)31-36-24-10-2-3-15-35-24/h5,8-9,16-19,24H,2-4,6-7,10-15H2,1H3,(H,31,34).
What are the key properties of 2-[4-[3-(4-fluoro-1-methylindol-3-yl)propyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide?
2-[4-[3-(4-fluoro-1-methylindol-3-yl)propyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide has a molecular weight of 495.60 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-fluoro-1-methylindol-3-yl)propyl]piperidin-1-yl]-N-(oxan-2-yloxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 58296405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).