N-[15-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]formamide

C28H22ClF2N5O2 — CID 145303601

IUPACN-[15-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]formamide
SMILESO=CNc1ccc2c(c1)NC(=O)CC1CC1CC(c1ccc(-c3c(F)ccc(Cl)c3F)cn1)c1ncc-2[nH]1
InChIInChI=1S/C28H22ClF2N5O2/c29-20-4-5-21(30)26(27(20)31)14-1-6-22(32-11-14)19-8-15-7-16(15)9-25(38)35-23-10-17(34-13-37)2-3-18(23)24-12-33-28(19)36-24/h1-6,10-13,15-16,19H,7-9H2,(H,33,36)(H,34,37)(H,35,38)
InChIKeyZQYDRCQSGINUQZ-UHFFFAOYSA-N
MW533.97 g/mol
LogP6.14
Rot. Bonds4

About N-[15-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]formamide

N-[15-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]formamide (PubChem CID 145303601) has the molecular formula C28H22ClF2N5O2 and a molecular weight of 533.97 g/mol. Its IUPAC name is N-[15-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]formamide.

Molecular Properties

Compound NameN-[15-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]formamide
PubChem CID145303601
Molecular FormulaC28H22ClF2N5O2
Molecular Weight533.97 g/mol
Exact Mass533.14
IUPAC NameN-[15-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]formamide
SMILESO=CNc1ccc2c(c1)NC(=O)CC1CC1CC(c1ccc(-c3c(F)ccc(Cl)c3F)cn1)c1ncc-2[nH]1
InChIInChI=1S/C28H22ClF2N5O2/c29-20-4-5-21(30)26(27(20)31)14-1-6-22(32-11-14)19-8-15-7-16(15)9-25(38)35-23-10-17(34-13-37)2-3-18(23)24-12-33-28(19)36-24/h1-6,10-13,15-16,19H,7-9H2,(H,33,36)(H,34,37)(H,35,38)
InChIKeyZQYDRCQSGINUQZ-UHFFFAOYSA-N
XLogP6.14
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.97
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[15-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]formamide?
The IUPAC name of N-[15-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]formamide (CID 145303601) is N-[15-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]formamide.
What is the SMILES notation for N-[15-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]formamide?
The canonical SMILES for N-[15-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]formamide is O=CNc1ccc2c(c1)NC(=O)CC1CC1CC(c1ccc(-c3c(F)ccc(Cl)c3F)cn1)c1ncc-2[nH]1.
What is the InChIKey of N-[15-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]formamide?
The InChIKey is ZQYDRCQSGINUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF2N5O2/c29-20-4-5-21(30)26(27(20)31)14-1-6-22(32-11-14)19-8-15-7-16(15)9-25(38)35-23-10-17(34-13-37)2-3-18(23)24-12-33-28(19)36-24/h1-6,10-13,15-16,19H,7-9H2,(H,33,36)(H,34,37)(H,35,38).
What are the key properties of N-[15-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]formamide?
N-[15-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]formamide has a molecular weight of 533.97 g/mol, XLogP of 6.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[15-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-9-oxo-8,17,19-triazatetracyclo[14.2.1.02,7.011,13]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]formamide is sourced from PubChem (CID 145303601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).