N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]pyrimidin-5-yl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide

C24H23F4N5O2 — CID 170647683

IUPACN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]pyrimidin-5-yl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide
SMILESCOc1cc(F)c(-c2c(F)ccc(C(=O)Nc3cncnc3N3C[C@H](C)C[C@H](N)C3)c2F)c(F)c1
InChIInChI=1S/C24H23F4N5O2/c1-12-5-13(29)10-33(9-12)23-19(8-30-11-31-23)32-24(34)15-3-4-16(25)21(22(15)28)20-17(26)6-14(35-2)7-18(20)27/h3-4,6-8,11-13H,5,9-10,29H2,1-2H3,(H,32,34)/t12-,13+/m1/s1
InChIKeyQTCDKGDJUAGZQY-OLZOCXBDSA-N
MW489.47 g/mol
LogP4.13
Rot. Bonds5

About N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]pyrimidin-5-yl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]pyrimidin-5-yl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide (PubChem CID 170647683) has the molecular formula C24H23F4N5O2 and a molecular weight of 489.47 g/mol. Its IUPAC name is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]pyrimidin-5-yl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]pyrimidin-5-yl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide
PubChem CID170647683
Molecular FormulaC24H23F4N5O2
Molecular Weight489.47 g/mol
Exact Mass489.18
IUPAC NameN-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]pyrimidin-5-yl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide
SMILESCOc1cc(F)c(-c2c(F)ccc(C(=O)Nc3cncnc3N3C[C@H](C)C[C@H](N)C3)c2F)c(F)c1
InChIInChI=1S/C24H23F4N5O2/c1-12-5-13(29)10-33(9-12)23-19(8-30-11-31-23)32-24(34)15-3-4-16(25)21(22(15)28)20-17(26)6-14(35-2)7-18(20)27/h3-4,6-8,11-13H,5,9-10,29H2,1-2H3,(H,32,34)/t12-,13+/m1/s1
InChIKeyQTCDKGDJUAGZQY-OLZOCXBDSA-N
XLogP4.13
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]pyrimidin-5-yl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide?
The IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]pyrimidin-5-yl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide (CID 170647683) is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]pyrimidin-5-yl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide.
What is the SMILES notation for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]pyrimidin-5-yl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide?
The canonical SMILES for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]pyrimidin-5-yl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide is COc1cc(F)c(-c2c(F)ccc(C(=O)Nc3cncnc3N3C[C@H](C)C[C@H](N)C3)c2F)c(F)c1.
What is the InChIKey of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]pyrimidin-5-yl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide?
The InChIKey is QTCDKGDJUAGZQY-OLZOCXBDSA-N. The full InChI is InChI=1S/C24H23F4N5O2/c1-12-5-13(29)10-33(9-12)23-19(8-30-11-31-23)32-24(34)15-3-4-16(25)21(22(15)28)20-17(26)6-14(35-2)7-18(20)27/h3-4,6-8,11-13H,5,9-10,29H2,1-2H3,(H,32,34)/t12-,13+/m1/s1.
What are the key properties of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]pyrimidin-5-yl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide?
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]pyrimidin-5-yl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide has a molecular weight of 489.47 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]pyrimidin-5-yl]-3-(2,6-difluoro-4-methoxyphenyl)-2,4-difluorobenzamide is sourced from PubChem (CID 170647683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).